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 | NaLaTiO4 | data_[Na2La2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7882]
_cell_length_b [3.7882]
_cell_length_c [13.2104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaLaTiO4]
_chemical_formula_sum '[Na2 La2 Ti2 O8]'
_cell_volume [189.5800]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.4167 1
La La1 2 0.0000 0.5000 0.1092 1
Ti Ti2 2 0.0000 0.5000 0.7250 1
O O3 4 0.0000 0.0000 0.2387 1
O O4 2 0.0000 0.5000 0.5919 1
O O5 2 0.0000 0.5000 0.9307 1
] | 2.421 | 0.009 | 0.4982 | 0.014 |
MP | Li2VO2F | data_[Li8V4O8F4]
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 [P1]
_cell_length_a [5.1970]
_cell_length_b [6.0304]
_cell_length_c [7.3593]
_cell_angle_alpha [89.9836]
_cell_angle_beta [89.7395]
_cell_angle_gamma [89.9868]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li8 V4 O8 F4]'
_cell_volume [230.6358]
_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 0.1612 0.2410 0.1455 1
Li Li1 1 0.1840 0.7595 0.1348 1
Li Li2 1 0.3464 0.5194 0.8568 1
Li Li3 1 0.3520 0.9812 0.8573 1
Li Li4 1 0.6495 0.9800 0.1475 1
Li Li5 1 0.6692 0.5192 0.1358 1
Li Li6 1 0.8056 0.7552 0.8572 1
Li Li7 1 0.8305 0.2458 0.8488 1
V V8 1 0.0046 0.0001 0.5004 1
V V9 1 0.5051 0.2456 0.5064 1
V V10 1 0.5052 0.7558 0.5064 1
V V11 1 0.9874 0.4998 0.5051 1
O O12 1 0.1664 0.2549 0.6439 1
O O13 1 0.1693 0.7433 0.6436 1
O O14 1 0.3418 0.0017 0.3539 1
O O15 1 0.4988 0.7490 0.0033 1
O O16 1 0.6528 0.4993 0.6513 1
O O17 1 0.6769 0.0022 0.6542 1
O O18 1 0.8309 0.2546 0.3522 1
O O19 1 0.8326 0.7482 0.3546 1
F F20 1 0.0008 0.0066 0.9995 1
F F21 1 0.0019 0.4902 0.9999 1
F F22 1 0.3287 0.4977 0.3388 1
F F23 1 0.4985 0.2499 0.0029 1
] | 1.725 | 0.095 | 0.423 | 0.0893 |
MP | Mg14AlBO16 | data_[Mg14Al1B1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5358]
_cell_length_b [8.5358]
_cell_length_c [4.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14AlBO16]
_chemical_formula_sum '[Mg14 Al1 B1 O16]'
_cell_volume [309.0006]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2524 0.5000 1
Mg Mg1 4 0.2559 0.5000 0.5000 1
Mg Mg2 4 0.2561 0.2561 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Al Al4 1 0.0000 0.0000 0.0000 1
B B5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2285 0.0000 1
O O7 4 0.2309 0.5000 0.0000 1
O O8 4 0.2499 0.2499 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.552 | 0.23 | 0.2187 | 0.1727 |
MP | SnH8(NF3)2 | data_[Sn1H8N2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2864]
_cell_length_b [6.2864]
_cell_length_c [4.8407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnH8(NF3)2]
_chemical_formula_sum '[Sn1 H8 N2 F6]'
_cell_volume [165.6713]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
H H1 6 0.2447 0.7553 0.5575 1
H H2 2 0.3333 0.6667 0.8468 1
N N3 2 0.3333 0.6667 0.6349 1
F F4 6 0.1525 0.3050 0.2327 1
] | 5.126 | 0.0 | 0.6794 | 0.0 |
MP | Sr(RuO3)2 | data_[Sr1Ru2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3083]
_cell_length_b [5.3083]
_cell_length_c [5.2609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Sr(RuO3)2]
_chemical_formula_sum '[Sr1 Ru2 O6]'
_cell_volume [128.3839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ru Ru1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3801 0.7003 1
] | 0.028 | 0.0 | 0.0239 | 0.0 |
MP | SrBi6(PO5)4 | data_[Sr1Bi6P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0509]
_cell_length_b [7.7431]
_cell_length_c [9.2833]
_cell_angle_alpha [107.1419]
_cell_angle_beta [93.0800]
_cell_angle_gamma [112.2246]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrBi6(PO5)4]
_chemical_formula_sum '[Sr1 Bi6 P4 O20]'
_cell_volume [440.4423]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.5000 0.0000 1
Bi Bi1 2 0.1943 0.1958 0.6750 1
Bi Bi2 2 0.3316 0.6266 0.5109 1
Bi Bi3 2 0.4366 0.2927 0.0872 1
P P4 2 0.0475 0.7688 0.7567 1
P P5 2 0.3463 0.8968 0.2570 1
O O6 2 0.0474 0.2906 0.4162 1
O O7 2 0.1213 0.3261 0.1559 1
O O8 2 0.1286 0.7632 0.2790 1
O O9 2 0.1474 0.9992 0.8311 1
O O10 2 0.2134 0.6804 0.7590 1
O O11 2 0.3202 0.4069 0.9037 1
O O12 2 0.3534 0.8231 0.0840 1
O O13 2 0.3768 0.1176 0.3116 1
O O14 2 0.4469 0.4729 0.6376 1
O O15 2 0.4834 0.1253 0.6447 1
] | 3.508 | 0.0 | 0.5857 | 0.0 |
MP | Mg2CClO7 | data_[Mg36C18Cl18O126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [22.8402]
_cell_length_b [22.8402]
_cell_length_c [7.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Mg2CClO7]
_chemical_formula_sum '[Mg36 C18 Cl18 O126]'
_cell_volume [3388.3178]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0205 0.6375 0.5216 1
Mg Mg1 18 0.1777 0.7942 0.5537 1
C C2 18 0.1011 0.3605 0.7174 1
Cl Cl3 18 0.0252 0.1563 0.8515 1
O O4 18 0.0183 0.5748 0.3304 1
O O5 18 0.0457 0.7044 0.2995 1
O O6 18 0.0976 0.7130 0.6703 1
O O7 18 0.1033 0.7566 0.0494 1
O O8 18 0.1034 0.0169 0.2905 1
O O9 18 0.1470 0.0704 0.3578 1
O O10 18 0.1604 0.7659 0.2946 1
] | 0.0 | 0.523 | 0.0 | 0.3046 |
MP | BaSm2Ti3O10 | data_[Ba4Sm8Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9049]
_cell_length_b [28.5599]
_cell_length_c [7.6588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaSm2Ti3O10]
_chemical_formula_sum '[Ba4 Sm8 Ti12 O40]'
_cell_volume [854.1335]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2588 0.7500 1
Sm Sm1 4 0.0000 0.4205 0.2500 1
Sm Sm2 4 0.0000 0.4276 0.7500 1
Ti Ti3 8 0.0000 0.1444 0.0039 1
Ti Ti4 4 0.0000 0.0000 0.0000 1
O O5 8 0.0000 0.0657 0.5600 1
O O6 8 0.0000 0.2055 0.0441 1
O O7 8 0.0000 0.3719 0.5073 1
O O8 4 0.0000 0.0190 0.2500 1
O O9 4 0.0000 0.1209 0.2500 1
O O10 4 0.0000 0.1451 0.7500 1
O O11 4 0.0000 0.5000 0.0000 1
] | 1.953 | 0.022 | 0.4499 | 0.0285 |
MP | Cs2LiInCl6 | data_[Cs8Li4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4935]
_cell_length_b [10.4935]
_cell_length_c [10.4935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiInCl6]
_chemical_formula_sum '[Cs8 Li4 In4 Cl24]'
_cell_volume [1155.4923]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2444 1
] | 2.776 | 0.013 | 0.5299 | 0.0188 |
MP | Ta2Ti2(CuO4)3 | data_[Ta4Ti4Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5763]
_cell_length_b [7.5182]
_cell_length_c [7.5077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Ti2(CuO4)3]
_chemical_formula_sum '[Ta4 Ti4 Cu6 O24]'
_cell_volume [423.9865]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2500 0.2500 0.0000 1
Ti Ti1 4 0.2500 0.2500 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.0000 0.5000 0.0000 1
Cu Cu4 2 0.0000 0.5000 0.5000 1
O O5 8 0.0003 0.3108 0.1828 1
O O6 8 0.1893 0.3174 0.6890 1
O O7 4 0.1812 0.0000 0.8704 1
O O8 4 0.1838 0.0000 0.4945 1
] | 0.08 | 0.067 | 0.0543 | 0.0682 |
MP | Rb2ScCuCl6 | data_[Rb8Sc4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1631]
_cell_length_b [10.1631]
_cell_length_c [10.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2ScCuCl6]
_chemical_formula_sum '[Rb8 Sc4 Cu4 Cl24]'
_cell_volume [1049.7169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2474 1
] | 1.895 | 0.006 | 0.4433 | 0.0101 |
MP | V4O9 | data_[V16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.1957]
_cell_length_b [3.7036]
_cell_length_c [9.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V4O9]
_chemical_formula_sum '[V16 O36]'
_cell_volume [643.9339]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0098 0.7500 0.7704 1
V V1 4 0.0780 0.2500 0.5360 1
V V2 4 0.1677 0.2500 0.2034 1
V V3 4 0.1829 0.7500 0.9539 1
O O4 4 0.0229 0.2500 0.7225 1
O O5 4 0.0447 0.2500 0.0935 1
O O6 4 0.0493 0.7500 0.5525 1
O O7 4 0.0848 0.2500 0.3439 1
O O8 4 0.1036 0.7500 0.8530 1
O O9 4 0.1552 0.7500 0.1492 1
O O10 4 0.1633 0.2500 0.5831 1
O O11 4 0.2021 0.2500 0.0087 1
O O12 4 0.2399 0.2500 0.3168 1
] | 0.406 | 0.045 | 0.1784 | 0.0501 |
MP | Ga8Sb7Te8Cl29 | data_[Ga32Sb28Te32Cl116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.7035]
_cell_length_b [10.8969]
_cell_length_c [37.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga8Sb7Te8Cl29]
_chemical_formula_sum '[Ga32 Sb28 Te32 Cl116]'
_cell_volume [6991.1353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1165 0.0858 0.6666 1
Ga Ga1 4 0.1238 0.2432 0.7580 1
Ga Ga2 4 0.1278 0.7410 0.0660 1
Ga Ga3 4 0.1404 0.6272 0.6641 1
Ga Ga4 4 0.1774 0.0629 0.9178 1
Ga Ga5 4 0.1840 0.0684 0.4168 1
Ga Ga6 4 0.3816 0.7469 0.0100 1
Ga Ga7 4 0.4431 0.2428 0.2766 1
Sb Sb8 4 0.2775 0.0549 0.0508 1
Sb Sb9 4 0.2805 0.0661 0.5506 1
Sb Sb10 4 0.2871 0.7429 0.3800 1
Sb Sb11 4 0.3035 0.2451 0.1489 1
Sb Sb12 4 0.3091 0.5607 0.2902 1
Sb Sb13 4 0.3162 0.5696 0.7921 1
Sb Sb14 4 0.4918 0.2375 0.1215 1
Te Te15 4 0.1860 0.2475 0.0675 1
Te Te16 4 0.2032 0.7499 0.2939 1
Te Te17 4 0.3575 0.2423 0.0296 1
Te Te18 4 0.3774 0.5359 0.3723 1
Te Te19 4 0.3839 0.5561 0.8752 1
Te Te20 4 0.3886 0.0442 0.1334 1
Te Te21 4 0.3935 0.0624 0.6336 1
Te Te22 4 0.4287 0.7411 0.2921 1
Cl Cl23 4 0.0004 0.2465 0.2188 1
Cl Cl24 4 0.0361 0.1929 0.6189 1
Cl Cl25 4 0.0664 0.5835 0.6927 1
Cl Cl26 4 0.0725 0.7432 0.1120 1
Cl Cl27 4 0.0773 0.5515 0.1952 1
Cl Cl28 4 0.0799 0.5998 0.5296 1
Cl Cl29 4 0.0877 0.5639 0.0384 1
Cl Cl30 4 0.1241 0.5785 0.3741 1
Cl Cl31 4 0.1270 0.0822 0.9597 1
Cl Cl32 4 0.1298 0.0706 0.4573 1
Cl Cl33 4 0.1382 0.5678 0.8704 1
Cl Cl34 4 0.1476 0.2464 0.8818 1
Cl Cl35 4 0.1604 0.0824 0.7967 1
Cl Cl36 4 0.1709 0.0272 0.1359 1
Cl Cl37 4 0.1710 0.0920 0.2939 1
Cl Cl38 4 0.1901 0.2263 0.7184 1
Cl Cl39 4 0.2138 0.0165 0.6532 1
Cl Cl40 4 0.2496 0.7200 0.7046 1
Cl Cl41 4 0.2534 0.7451 0.9829 1
Cl Cl42 4 0.2566 0.7482 0.0975 1
Cl Cl43 4 0.3061 0.0461 0.9453 1
Cl Cl44 4 0.3127 0.0617 0.4457 1
Cl Cl45 4 0.3842 0.2432 0.3163 1
Cl Cl46 4 0.3997 0.0819 0.2373 1
Cl Cl47 4 0.4069 0.0912 0.7397 1
Cl Cl48 4 0.4277 0.5906 0.5489 1
Cl Cl49 4 0.4284 0.5820 0.0477 1
Cl Cl50 4 0.4294 0.7361 0.1903 1
Cl Cl51 4 0.4325 0.7486 0.4667 1
] | 1.472 | 0.002 | 0.3898 | 0.0042 |
MP | BaLa(SbSe3)2 | data_[Ba4La4Sb8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4303]
_cell_length_b [15.4614]
_cell_length_c [17.1016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLa(SbSe3)2]
_chemical_formula_sum '[Ba4 La4 Sb8 Se24]'
_cell_volume [1170.0219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2614 0.2093 0.1722 1
La La1 4 0.2938 0.1269 0.9070 1
Sb Sb2 4 0.2692 0.5271 0.8033 1
Sb Sb3 4 0.2963 0.6305 0.0265 1
Se Se4 4 0.1744 0.0128 0.0585 1
Se Se5 4 0.2218 0.6742 0.7202 1
Se Se6 4 0.2327 0.7071 0.4783 1
Se Se7 4 0.2493 0.1713 0.3725 1
Se Se8 4 0.3010 0.0871 0.5893 1
Se Se9 4 0.3284 0.5320 0.2953 1
] | 0.645 | 0.0 | 0.2416 | 0.0 |
MP | ZnH36(C5N)12 | data_[Zn1H36C60N12]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2543]
_cell_length_b [10.6043]
_cell_length_c [10.9810]
_cell_angle_alpha [78.3052]
_cell_angle_beta [79.8885]
_cell_angle_gamma [79.5401]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH36(C5N)12]
_chemical_formula_sum '[Zn1 H36 C60 N12]'
_cell_volume [1137.8515]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0278 0.0065 0.7462 1
H H2 2 0.0371 0.7353 0.9705 1
H H3 2 0.0486 0.0310 0.4101 1
H H4 2 0.0648 0.1820 0.3475 1
H H5 2 0.0712 0.4068 0.1680 1
H H6 2 0.0825 0.1414 0.7555 1
H H7 2 0.1092 0.7406 0.0923 1
H H8 2 0.1093 0.4552 0.0162 1
H H9 2 0.1792 0.0010 0.7814 1
H H10 2 0.1827 0.0233 0.1422 1
H H11 2 0.1853 0.1428 0.0232 1
H H12 2 0.1899 0.7724 0.9507 1
H H13 2 0.1971 0.0737 0.3740 1
H H14 2 0.2161 0.3532 0.0941 1
H H15 2 0.2708 0.9974 0.0029 1
H H16 2 0.4491 0.9186 0.8128 1
H H17 2 0.4687 0.0541 0.0831 1
H H18 2 0.4696 0.8098 0.9398 1
C C19 2 0.1464 0.5395 0.5819 1
C C20 2 0.1583 0.6035 0.4552 1
C C21 2 0.1842 0.3987 0.6116 1
C C22 2 0.1862 0.5951 0.6763 1
C C23 2 0.2074 0.5299 0.3552 1
C C24 2 0.2116 0.7255 0.4214 1
C C25 2 0.2324 0.3274 0.5144 1
C C26 2 0.2375 0.7135 0.6441 1
C C27 2 0.2440 0.3929 0.3843 1
C C28 2 0.2442 0.3669 0.7265 1
C C29 2 0.2475 0.4882 0.7656 1
C C30 2 0.2505 0.7797 0.5134 1
C C31 2 0.2918 0.6054 0.2590 1
C C32 2 0.2945 0.7273 0.2995 1
C C33 2 0.3435 0.2210 0.5282 1
C C34 2 0.3495 0.7315 0.6988 1
C C35 2 0.3531 0.2637 0.7398 1
C C36 2 0.3571 0.5053 0.8180 1
C C37 2 0.3647 0.3302 0.3185 1
C C38 2 0.3724 0.8370 0.4871 1
C C39 2 0.4027 0.1903 0.6397 1
C C40 2 0.4092 0.5439 0.1941 1
C C41 2 0.4092 0.6273 0.7857 1
C C42 2 0.4124 0.7825 0.2741 1
C C43 2 0.4259 0.2230 0.4075 1
C C44 2 0.4340 0.8057 0.6017 1
C C45 2 0.4465 0.4028 0.2245 1
C C46 2 0.4525 0.8386 0.3695 1
C C47 2 0.4665 0.2813 0.7931 1
C C48 2 0.4693 0.3989 0.8322 1
N N49 2 0.0820 0.0454 0.7956 1
N N50 2 0.0967 0.7861 0.0026 1
N N51 2 0.1060 0.0874 0.3432 1
N N52 2 0.1161 0.3754 0.0863 1
N N53 2 0.1829 0.0446 0.0467 1
N N54 2 0.4496 0.9079 0.9075 1
] | 0.084 | 0.201 | 0.0563 | 0.1566 |
MP | LuSeI | data_[Lu2Se2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [10.2507]
_cell_length_b [13.7765]
_cell_length_c [42.1399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LuSeI]
_chemical_formula_sum '[Lu2 Se2 I2]'
_cell_volume [5950.9624]
_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
[
Lu Lu0 2 0.5000 0.5000 0.1145 1
Se Se1 2 0.5000 0.5000 0.3296 1
I I2 2 0.5000 0.5000 0.0491 1
] | 0.048 | 2.884 | 0.0365 | 0.7773 |
MP | NbO2F | data_[Nb12O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.7363]
_cell_length_b [17.0396]
_cell_length_c [5.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NbO2F]
_chemical_formula_sum '[Nb12 O24 F12]'
_cell_volume [762.6620]
_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
[
Nb Nb0 8 0.0000 0.0830 0.7307 1
Nb Nb1 4 0.0000 0.2500 0.1832 1
O O2 8 0.0000 0.1649 0.9811 1
O O3 8 0.2500 0.0813 0.7500 1
O O4 4 0.0000 0.0000 0.5000 1
O O5 4 0.2500 0.2500 0.2500 1
F F6 8 0.0000 0.1679 0.4950 1
F F7 4 0.0000 0.0000 0.0000 1
] | 1.97 | 0.03 | 0.4518 | 0.0364 |
MP | Tm2Ti2O7 | data_[Tm16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0846]
_cell_length_b [10.0846]
_cell_length_c [10.0846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2Ti2O7]
_chemical_formula_sum '[Tm16 Ti16 O56]'
_cell_volume [1025.5892]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 16 0.1250 0.1250 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2075 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.625 | 0.021 | 0.5169 | 0.0275 |
MP | Li4Nb3Fe3(SnO8)2 | data_[Li8Nb6Fe6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7678]
_cell_length_b [6.1334]
_cell_length_c [10.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Fe3(SnO8)2]
_chemical_formula_sum '[Li8 Nb6 Fe6 Sn4 O32]'
_cell_volume [661.7363]
_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 0.1598 0.5000 0.3890 1
Li Li1 2 0.3303 0.0000 0.9044 1
Li Li2 2 0.4929 0.5000 0.4823 1
Li Li3 2 0.4971 0.5000 0.9972 1
Nb Nb4 4 0.0875 0.2612 0.7141 1
Nb Nb5 2 0.1752 0.0000 0.2177 1
Fe Fe6 4 0.4141 0.2434 0.2113 1
Fe Fe7 2 0.3319 0.5000 0.7139 1
Sn Sn8 2 0.1743 0.5000 0.0027 1
Sn Sn9 2 0.3412 0.0000 0.4830 1
O O10 4 0.0911 0.2442 0.0985 1
O O11 4 0.2323 0.2784 0.8395 1
O O12 4 0.2494 0.2187 0.3504 1
O O13 4 0.4261 0.2498 0.6011 1
O O14 2 0.0087 0.0000 0.8093 1
O O15 2 0.0112 0.0000 0.3024 1
O O16 2 0.0160 0.5000 0.8429 1
O O17 2 0.1602 0.5000 0.5936 1
O O18 2 0.1699 0.0000 0.6072 1
O O19 2 0.3157 0.0000 0.0950 1
O O20 2 0.3421 0.5000 0.0936 1
O O21 2 0.4784 0.0000 0.3432 1
] | 0.231 | 0.073 | 0.1201 | 0.0729 |
MP | Li6AlFeO6 | data_[Li12Al2Fe2O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.4068]
_cell_length_b [5.4068]
_cell_length_c [9.7845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li6AlFeO6]
_chemical_formula_sum '[Li12 Al2 Fe2 O12]'
_cell_volume [247.7172]
_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 12 0.0600 0.3769 0.0746 1
Al Al1 2 0.3333 0.6667 0.7500 1
Fe Fe2 2 0.0000 0.0000 0.2500 1
O O3 12 0.0568 0.3510 0.8654 1
] | 2.69 | 0.099 | 0.5226 | 0.0922 |
MP | Hg3TeCl4 | data_[Hg24Te8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.0926]
_cell_length_b [12.7738]
_cell_length_c [13.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Hg3TeCl4]
_chemical_formula_sum '[Hg24 Te8 Cl32]'
_cell_volume [2024.2177]
_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
[
Hg Hg0 8 0.0954 0.0914 0.3170 1
Hg Hg1 8 0.1902 0.6854 0.7280 1
Hg Hg2 8 0.2188 0.0810 0.0147 1
Te Te3 8 0.0980 0.6027 0.8987 1
Cl Cl4 8 0.0448 0.0805 0.1042 1
Cl Cl5 8 0.0825 0.2178 0.8208 1
Cl Cl6 8 0.1774 0.6049 0.2186 1
Cl Cl7 8 0.2470 0.1581 0.5522 1
] | 2.357 | 0.0 | 0.492 | 0.0 |
MP | LiCo2(PO4)2 | data_[Li2Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1163]
_cell_length_b [6.6321]
_cell_length_c [10.2463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCo2(PO4)2]
_chemical_formula_sum '[Li2 Co4 P4 O16]'
_cell_volume [347.4646]
_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 0.7397 0.2454 0.6402 1
Co Co1 2 0.2517 0.2335 0.8323 1
Co Co2 2 0.7513 0.2554 0.1727 1
P P3 2 0.2414 0.0204 0.0951 1
P P4 2 0.7576 0.4812 0.9050 1
O O5 2 0.0540 0.4529 0.8867 1
O O6 2 0.1160 0.2047 0.1572 1
O O7 2 0.1251 0.1764 0.6543 1
O O8 2 0.1891 0.0174 0.9457 1
O O9 2 0.5411 0.0199 0.1273 1
O O10 2 0.6149 0.3051 0.8288 1
O O11 2 0.6714 0.3149 0.3486 1
O O12 2 0.6928 0.4798 0.0519 1
] | 0.036 | 0.034 | 0.0291 | 0.0402 |
MP | Na3DyTi2Nb2O12 | data_[Na6Dy2Ti4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [15.4761]
_cell_length_b [5.4723]
_cell_length_c [5.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na3DyTi2Nb2O12]
_chemical_formula_sum '[Na6 Dy2 Ti4 Nb4 O24]'
_cell_volume [477.0415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2483 0.2459 0.4672 1
Na Na1 2 0.5000 0.2579 0.5130 1
Dy Dy2 2 0.0000 0.2645 0.5681 1
Ti Ti3 4 0.1265 0.2348 0.0299 1
Nb Nb4 4 0.3726 0.2525 0.9813 1
O O5 4 0.0926 0.4511 0.2816 1
O O6 4 0.1363 0.0534 0.6941 1
O O7 4 0.2455 0.3226 0.0208 1
O O8 4 0.3528 0.0329 0.7212 1
O O9 4 0.3931 0.4647 0.2857 1
O O10 2 0.0000 0.1516 0.9652 1
O O11 2 0.5000 0.1718 0.9905 1
] | 2.585 | 0.009 | 0.5133 | 0.014 |
MP | Ba3B3N5 | data_[Ba6B6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6729]
_cell_length_b [7.3881]
_cell_length_c [7.8279]
_cell_angle_alpha [101.4039]
_cell_angle_beta [100.6318]
_cell_angle_gamma [91.3329]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3B3N5]
_chemical_formula_sum '[Ba6 B6 N10]'
_cell_volume [371.0891]
_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 0.1141 0.2931 0.1403 1
Ba Ba1 2 0.2835 0.0619 0.6351 1
Ba Ba2 2 0.3317 0.5541 0.7015 1
B B3 2 0.0935 0.7037 0.4073 1
B B4 2 0.2125 0.7185 0.2061 1
B B5 2 0.4139 0.9056 0.0246 1
N N6 2 0.0102 0.3148 0.7858 1
N N7 2 0.0144 0.7537 0.5647 1
N N8 2 0.2949 0.7612 0.0611 1
N N9 2 0.3199 0.6879 0.3832 1
N N10 2 0.4607 0.1059 0.1181 1
] | 2.013 | 0.113 | 0.4566 | 0.1019 |
MP | CeAsO4 | data_[Ce4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8310]
_cell_length_b [7.2665]
_cell_length_c [8.4191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeAsO4]
_chemical_formula_sum '[Ce4 As4 O16]'
_cell_volume [336.2679]
_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 0.1862 0.6519 0.2839 1
As As1 4 0.3093 0.1626 0.1962 1
O O2 4 0.1049 0.1572 0.6069 1
O O3 4 0.1739 0.5036 0.7469 1
O O4 4 0.3456 0.1066 0.0160 1
O O5 4 0.3932 0.7151 0.1174 1
] | 0.084 | 0.023 | 0.0563 | 0.0295 |
MP | KNaMg3Zn2(Si2O5)6 | data_[K4Na4Mg12Zn8Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.8308]
_cell_length_b [10.2954]
_cell_length_c [14.4402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KNaMg3Zn2(Si2O5)6]
_chemical_formula_sum '[K4 Na4 Mg12 Zn8 Si48 O120]'
_cell_volume [2650.8668]
_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 2 0.0000 0.0000 0.0000 1
K K1 2 0.0000 0.0001 0.5000 1
Na Na2 4 0.1667 0.5001 0.2500 1
Mg Mg3 4 0.1665 0.4998 0.5038 1
Mg Mg4 4 0.1667 0.5000 0.9964 1
Mg Mg5 4 0.2498 0.7502 0.5000 1
Zn Zn6 4 0.2498 0.2498 1.0000 1
Zn Zn7 2 0.0000 0.5002 0.5000 1
Zn Zn8 2 0.0000 0.5003 0.0000 1
Si Si9 4 0.0566 0.2933 0.1394 1
Si Si10 4 0.0567 0.2931 0.3605 1
Si Si11 4 0.0569 0.7054 0.8597 1
Si Si12 4 0.0569 0.7055 0.6403 1
Si Si13 4 0.1183 0.7678 0.3605 1
Si Si14 4 0.1184 0.7684 0.1394 1
Si Si15 4 0.1189 0.2326 0.8597 1
Si Si16 4 0.1189 0.2334 0.6402 1
Si Si17 4 0.1749 0.9383 0.8606 1
Si Si18 4 0.1753 0.9387 0.6394 1
Si Si19 4 0.1757 0.0620 0.1403 1
Si Si20 4 0.1762 0.0616 0.3599 1
O O21 4 0.0288 0.7551 0.3837 1
O O22 4 0.0289 0.7549 0.1162 1
O O23 4 0.0289 0.2456 0.6167 1
O O24 4 0.0290 0.2459 0.8834 1
O O25 4 0.0640 0.6716 0.7501 1
O O26 4 0.0676 0.3312 0.2500 1
O O27 4 0.0779 0.5825 0.5769 1
O O28 4 0.0779 0.5823 0.9231 1
O O29 4 0.0789 0.4198 0.0799 1
O O30 4 0.0789 0.4196 0.4201 1
O O31 4 0.1081 0.1659 0.1162 1
O O32 4 0.1084 0.8335 0.8834 1
O O33 4 0.1086 0.1661 0.3839 1
O O34 4 0.1089 0.8332 0.6163 1
O O35 4 0.1318 0.7328 0.2499 1
O O36 4 0.1322 0.2603 0.7501 1
O O37 4 0.1370 0.0792 0.8838 1
O O38 4 0.1374 0.0796 0.6161 1
O O39 4 0.1374 0.9206 0.1165 1
O O40 4 0.1379 0.9201 0.3836 1
O O41 4 0.1699 0.3258 0.9231 1
O O42 4 0.1702 0.3246 0.5765 1
O O43 4 0.1704 0.6718 0.0798 1
O O44 4 0.1708 0.6730 0.4205 1
O O45 4 0.1962 0.0681 0.2499 1
O O46 4 0.1994 0.9359 0.7501 1
O O47 4 0.2474 0.0929 0.4236 1
O O48 4 0.2478 0.0920 0.0769 1
O O49 4 0.2489 0.9073 0.5796 1
O O50 4 0.2493 0.9084 0.9202 1
] | 4.285 | 0.0 | 0.6347 | 0.0 |
MP | SmVO3 | data_[Sm4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7467]
_cell_length_b [7.7292]
_cell_length_c [5.4466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmVO3]
_chemical_formula_sum '[Sm4 V4 O12]'
_cell_volume [241.9257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0647 0.2500 0.4815 1
V V1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1936 0.5526 0.7008 1
O O3 4 0.0341 0.7500 0.1042 1
] | 1.514 | 0.0 | 0.3956 | 0.0 |
MP | Mg5Si2(O4F)2 | data_[Mg10Si4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9018]
_cell_length_b [4.7766]
_cell_length_c [10.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg5Si2(O4F)2]
_chemical_formula_sum '[Mg10 Si4 O16 F4]'
_cell_volume [369.9424]
_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 0.1977 0.0069 0.3280 1
Mg Mg1 4 0.4211 0.0086 0.1136 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Si Si3 4 0.2033 0.5767 0.1423 1
O O4 4 0.0259 0.7241 0.1666 1
O O5 4 0.2067 0.2353 0.1447 1
O O6 4 0.2072 0.7241 0.9981 1
O O7 4 0.3753 0.7294 0.2587 1
F F8 4 0.3962 0.2266 0.9411 1
] | 4.913 | 0.0 | 0.6687 | 0.0 |
MP | CaH12(IO6)2 | data_[Ca8H96I16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [15.0422]
_cell_length_b [23.1448]
_cell_length_c [6.3758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CaH12(IO6)2]
_chemical_formula_sum '[Ca8 H96 I16 O96]'
_cell_volume [2219.7356]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.8177 1
H H1 16 0.0243 0.3813 0.5259 1
H H2 16 0.0515 0.2229 0.0807 1
H H3 16 0.0658 0.0420 0.2487 1
H H4 16 0.0763 0.2245 0.8404 1
H H5 16 0.1168 0.4010 0.4340 1
H H6 16 0.1238 0.4891 0.6942 1
I I7 16 0.0165 0.3612 0.0023 1
O O8 16 0.0157 0.1576 0.2286 1
O O9 16 0.0245 0.0672 0.5110 1
O O10 16 0.0518 0.4031 0.4059 1
O O11 16 0.0804 0.1786 0.6229 1
O O12 16 0.0853 0.2455 0.9764 1
O O13 16 0.0962 0.0233 0.1290 1
] | 4.099 | 0.024 | 0.6238 | 0.0305 |
MP | Li3Dy(NO3)6 | data_[Li12Dy4N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
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 [7.8870]
_cell_length_b [7.6352]
_cell_length_c [25.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Dy(NO3)6]
_chemical_formula_sum '[Li12 Dy4 N24 O72]'
_cell_volume [1459.5520]
_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 0.0727 0.1841 0.3658 1
Li Li1 4 0.2164 0.7102 0.4741 1
Li Li2 4 0.2541 0.0576 0.7547 1
Dy Dy3 4 0.3668 0.1942 0.1096 1
N N4 4 0.0002 0.2017 0.2648 1
N N5 4 0.0424 0.5079 0.5974 1
N N6 4 0.1990 0.5081 0.0539 1
N N7 4 0.3177 0.6139 0.8935 1
N N8 4 0.4648 0.6291 0.5638 1
N N9 4 0.4693 0.1979 0.2303 1
O O10 4 0.0409 0.7036 0.2863 1
O O11 4 0.0414 0.1365 0.0707 1
O O12 4 0.0846 0.6087 0.2089 1
O O13 4 0.0932 0.0992 0.9120 1
O O14 4 0.1295 0.2086 0.7950 1
O O15 4 0.1305 0.6429 0.0289 1
O O16 4 0.1877 0.5496 0.6325 1
O O17 4 0.1904 0.5324 0.9008 1
O O18 4 0.1946 0.0233 0.6029 1
O O19 4 0.2772 0.1054 0.5316 1
O O20 4 0.3399 0.5235 0.5353 1
O O21 4 0.3403 0.2081 0.7003 1
O O22 4 0.3647 0.7395 0.4193 1
O O23 4 0.4082 0.5631 0.8624 1
O O24 4 0.4522 0.6028 0.2978 1
O O25 4 0.4594 0.0830 0.8871 1
O O26 4 0.4882 0.6997 0.2194 1
O O27 4 0.4998 0.7359 0.0424 1
] | 3.108 | 0.0 | 0.5566 | 0.0 |
MP | TiFeSe | data_[Ti4Fe4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6193]
_cell_length_b [5.6193]
_cell_length_c [5.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiFeSe]
_chemical_formula_sum '[Ti4 Fe4 Se4]'
_cell_volume [177.4399]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Se Se2 4 0.0000 0.0000 0.0000 1
] | 0.861 | 0.196 | 0.2884 | 0.1537 |
MP | La7SmMn7FeO20 | data_[La28Sm4Mn28Fe4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.4079]
_cell_length_b [11.8543]
_cell_length_c [17.7749]
_cell_angle_alpha [109.4553]
_cell_angle_beta [108.6920]
_cell_angle_gamma [90.0070]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMn7FeO20]
_chemical_formula_sum '[La28 Sm4 Mn28 Fe4 O80]'
_cell_volume [2131.5358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0472 0.2942 0.1112 1
La La1 1 0.0484 0.7966 0.6114 1
La La2 1 0.0489 0.2976 0.6122 1
La La3 1 0.1839 0.4366 0.8911 1
La La4 1 0.1861 0.9345 0.3865 1
La La5 1 0.1870 0.4337 0.3878 1
La La6 1 0.1881 0.9346 0.8889 1
La La7 1 0.2960 0.0625 0.1102 1
La La8 1 0.2988 0.5650 0.6119 1
La La9 1 0.2988 0.0645 0.6111 1
La La10 1 0.4358 0.7020 0.3861 1
La La11 1 0.4370 0.2028 0.3877 1
La La12 1 0.4385 0.7041 0.8895 1
La La13 1 0.4403 0.2057 0.8889 1
La La14 1 0.5488 0.2985 0.6136 1
La La15 1 0.5489 0.2947 0.1105 1
La La16 1 0.5489 0.7963 0.6117 1
La La17 1 0.5501 0.7968 0.1111 1
La La18 1 0.6862 0.9347 0.3876 1
La La19 1 0.6867 0.9369 0.8910 1
La La20 1 0.6868 0.4353 0.3877 1
La La21 1 0.7987 0.0649 0.6117 1
La La22 1 0.7989 0.5650 0.6121 1
La La23 1 0.8026 0.5655 0.1095 1
La La24 1 0.9341 0.7041 0.8903 1
La La25 1 0.9348 0.2051 0.8898 1
La La26 1 0.9353 0.2021 0.3865 1
La La27 1 0.9359 0.7029 0.3871 1
Sm Sm28 1 0.0467 0.7941 0.1104 1
Sm Sm29 1 0.2923 0.5663 0.1100 1
Sm Sm30 1 0.6899 0.4345 0.8914 1
Sm Sm31 1 0.7973 0.0663 0.1099 1
Mn Mn32 1 0.0013 0.0000 0.4995 1
Mn Mn33 1 0.0014 0.4999 0.4997 1
Mn Mn34 1 0.1038 0.0962 0.2473 1
Mn Mn35 1 0.1079 0.5990 0.7511 1
Mn Mn36 1 0.1087 0.1006 0.7512 1
Mn Mn37 1 0.1091 0.5988 0.2490 1
Mn Mn38 1 0.2509 0.2495 0.4994 1
Mn Mn39 1 0.2515 0.7496 0.4995 1
Mn Mn40 1 0.2515 0.7501 0.0011 1
Mn Mn41 1 0.2526 0.2509 0.0013 1
Mn Mn42 1 0.3547 0.8975 0.2472 1
Mn Mn43 1 0.3572 0.4010 0.2477 1
Mn Mn44 1 0.3584 0.9017 0.7507 1
Mn Mn45 1 0.3599 0.4013 0.7520 1
Mn Mn46 1 0.5011 0.9997 0.4995 1
Mn Mn47 1 0.5014 0.4999 0.4998 1
Mn Mn48 1 0.5031 0.5021 0.0016 1
Mn Mn49 1 0.6041 0.5986 0.2464 1
Mn Mn50 1 0.6082 0.0983 0.2485 1
Mn Mn51 1 0.6084 0.1006 0.7506 1
Mn Mn52 1 0.6085 0.5989 0.7524 1
Mn Mn53 1 0.7509 0.7497 0.4994 1
Mn Mn54 1 0.7512 0.2502 0.5001 1
Mn Mn55 1 0.7524 0.2501 0.0010 1
Mn Mn56 1 0.8561 0.4013 0.7515 1
Mn Mn57 1 0.8569 0.4002 0.2488 1
Mn Mn58 1 0.8580 0.9015 0.7514 1
Mn Mn59 1 0.8583 0.9011 0.2473 1
Fe Fe60 1 0.0030 0.5014 0.0017 1
Fe Fe61 1 0.0030 0.9986 0.0017 1
Fe Fe62 1 0.5040 0.9999 0.0003 1
Fe Fe63 1 0.7545 0.7518 0.0008 1
O O64 1 0.1042 0.6213 0.6415 1
O O65 1 0.1043 0.1214 0.6411 1
O O66 1 0.1045 0.1219 0.1407 1
O O67 1 0.1069 0.6231 0.1408 1
O O68 1 0.1095 0.6171 0.4736 1
O O69 1 0.1095 0.1163 0.4729 1
O O70 1 0.1102 0.6189 0.9799 1
O O71 1 0.1102 0.1153 0.9767 1
O O72 1 0.1321 0.8801 0.0284 1
O O73 1 0.1354 0.3861 0.0263 1
O O74 1 0.1357 0.8828 0.5246 1
O O75 1 0.1361 0.3832 0.5259 1
O O76 1 0.1661 0.9252 0.2440 1
O O77 1 0.1725 0.9316 0.7504 1
O O78 1 0.1728 0.4305 0.2497 1
O O79 1 0.1737 0.4310 0.7514 1
O O80 1 0.2111 0.2273 0.3570 1
O O81 1 0.2125 0.7306 0.8601 1
O O82 1 0.2143 0.7303 0.3585 1
O O83 1 0.2165 0.2316 0.8605 1
O O84 1 0.3543 0.7701 0.6413 1
O O85 1 0.3550 0.2703 0.6416 1
O O86 1 0.3562 0.2666 0.1409 1
O O87 1 0.3582 0.7649 0.1404 1
O O88 1 0.3592 0.6055 0.9732 1
O O89 1 0.3596 0.1066 0.4737 1
O O90 1 0.3601 0.6070 0.4741 1
O O91 1 0.3639 0.1065 0.9757 1
O O92 1 0.3850 0.3995 0.0306 1
O O93 1 0.3854 0.3916 0.5244 1
O O94 1 0.3865 0.8925 0.5262 1
O O95 1 0.3877 0.8915 0.0255 1
O O96 1 0.4155 0.5692 0.2437 1
O O97 1 0.4219 0.5694 0.7501 1
O O98 1 0.4227 0.0664 0.2491 1
O O99 1 0.4230 0.0701 0.7506 1
O O100 1 0.4605 0.8781 0.3580 1
O O101 1 0.4611 0.8794 0.8600 1
O O102 1 0.4628 0.3794 0.3578 1
O O103 1 0.4743 0.3799 0.8592 1
O O104 1 0.6041 0.1224 0.6409 1
O O105 1 0.6048 0.6201 0.6425 1
O O106 1 0.6096 0.1189 0.9757 1
O O107 1 0.6097 0.1162 0.4729 1
O O108 1 0.6099 0.6175 0.4747 1
O O109 1 0.6128 0.6236 0.1408 1
O O110 1 0.6129 0.1212 0.1413 1
O O111 1 0.6156 0.6195 0.9742 1
O O112 1 0.6355 0.3829 0.5259 1
O O113 1 0.6360 0.3834 0.0239 1
O O114 1 0.6363 0.8835 0.5257 1
O O115 1 0.6397 0.8892 0.0258 1
O O116 1 0.6715 0.4317 0.2493 1
O O117 1 0.6723 0.9320 0.7503 1
O O118 1 0.6725 0.4314 0.7564 1
O O119 1 0.6738 0.9305 0.2496 1
O O120 1 0.7098 0.7286 0.3574 1
O O121 1 0.7119 0.7324 0.8609 1
O O122 1 0.7128 0.2303 0.3583 1
O O123 1 0.7140 0.2320 0.8599 1
O O124 1 0.8532 0.2706 0.6418 1
O O125 1 0.8539 0.2680 0.1402 1
O O126 1 0.8547 0.7704 0.6416 1
O O127 1 0.8596 0.6046 0.9741 1
O O128 1 0.8601 0.6074 0.4740 1
O O129 1 0.8601 0.1076 0.4743 1
O O130 1 0.8615 0.1060 0.9776 1
O O131 1 0.8619 0.7698 0.1403 1
O O132 1 0.8853 0.8916 0.5242 1
O O133 1 0.8858 0.3910 0.0218 1
O O134 1 0.8860 0.3928 0.5257 1
O O135 1 0.8883 0.8930 0.0297 1
O O136 1 0.9159 0.0699 0.2444 1
O O137 1 0.9220 0.5688 0.7510 1
O O138 1 0.9231 0.0698 0.7508 1
O O139 1 0.9244 0.5679 0.2494 1
O O140 1 0.9621 0.8792 0.8609 1
O O141 1 0.9623 0.3795 0.8603 1
O O142 1 0.9627 0.3783 0.3585 1
O O143 1 0.9629 0.8785 0.3570 1
] | 0.001 | 0.147 | 0.0017 | 0.1243 |
MP | Li2CuSb | data_[Li8Cu4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3337]
_cell_length_b [6.3337]
_cell_length_c [6.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2CuSb]
_chemical_formula_sum '[Li8 Cu4 Sb4]'
_cell_volume [254.0804]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.2500 0.2500 0.2500 1
] | 0.454 | 0.022 | 0.1923 | 0.0285 |
MP | HfN2 | data_[Hf2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2569]
_cell_length_b [3.2569]
_cell_length_c [7.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HfN2]
_chemical_formula_sum '[Hf2 N4]'
_cell_volume [69.8779]
_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
[
Hf Hf0 2 0.3333 0.6667 0.7500 1
N N1 4 0.0000 0.0000 0.0941 1
] | 0.576 | 0.457 | 0.2248 | 0.2786 |
MP | Cs2TaAgF6 | data_[Cs8Ta4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5167]
_cell_length_b [10.5167]
_cell_length_c [10.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TaAgF6]
_chemical_formula_sum '[Cs8 Ta4 Ag4 F24]'
_cell_volume [1163.1719]
_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 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.1832 1
] | 0.282 | 0.102 | 0.1386 | 0.0943 |
MP | CeSi3N5 | data_[Ce4Si12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8158]
_cell_length_b [7.8813]
_cell_length_c [11.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CeSi3N5]
_chemical_formula_sum '[Ce4 Si12 N20]'
_cell_volume [429.4589]
_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 0.0037 0.4405 0.8297 1
Si Si1 4 0.0143 0.3381 0.1606 1
Si Si2 4 0.0166 0.2068 0.4167 1
Si Si3 4 0.0234 0.0329 0.9591 1
N N4 4 0.0470 0.1575 0.0797 1
N N5 4 0.1657 0.2938 0.2948 1
N N6 4 0.1704 0.1099 0.8317 1
N N7 4 0.1846 0.5184 0.0931 1
N N8 4 0.2037 0.8501 0.0103 1
] | 0.119 | 0.0 | 0.0735 | 0.0 |
MP | Ba2ScCl7 | data_[Ba8Sc4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0276]
_cell_length_b [13.6067]
_cell_length_c [12.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2ScCl7]
_chemical_formula_sum '[Ba8 Sc4 Cl28]'
_cell_volume [1175.7131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2378 0.5466 0.7440 1
Ba Ba1 2 0.2506 0.7846 0.1228 1
Ba Ba2 2 0.2620 0.1368 0.6219 1
Ba Ba3 2 0.2939 0.3681 0.2334 1
Sc Sc4 2 0.1882 0.8444 0.5467 1
Sc Sc5 2 0.2058 0.0771 0.0442 1
Cl Cl6 2 0.0270 0.7028 0.8928 1
Cl Cl7 2 0.0392 0.4855 0.5009 1
Cl Cl8 2 0.0542 0.4481 0.9835 1
Cl Cl9 2 0.0737 0.2336 0.3960 1
Cl Cl10 2 0.1180 0.7760 0.3629 1
Cl Cl11 2 0.1254 0.1450 0.8619 1
Cl Cl12 2 0.2100 0.9085 0.7369 1
Cl Cl13 2 0.2364 0.0170 0.2368 1
Cl Cl14 2 0.3708 0.5867 0.2299 1
Cl Cl15 2 0.3769 0.3354 0.7325 1
Cl Cl16 2 0.4275 0.7088 0.6024 1
Cl Cl17 2 0.4523 0.9585 0.0064 1
Cl Cl18 2 0.4662 0.9489 0.5227 1
Cl Cl19 2 0.4723 0.2011 0.0912 1
] | 3.635 | 0.026 | 0.5944 | 0.0325 |
MP | Al5Cu3Si6(O7F2)3 | data_[Al20Cu12Si24O84F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
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 [P2_12_12_1]
_cell_length_a [8.9249]
_cell_length_b [14.0593]
_cell_length_c [14.5706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Al5Cu3Si6(O7F2)3]
_chemical_formula_sum '[Al20 Cu12 Si24 O84 F24]'
_cell_volume [1828.2815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1206 0.5470 0.2806 1
Al Al1 4 0.1270 0.5472 0.9470 1
Al Al2 4 0.1341 0.5474 0.6158 1
Al Al3 4 0.1402 0.9557 0.9443 1
Al Al4 4 0.1431 0.9534 0.6206 1
Si Si5 4 0.0506 0.3520 0.0520 1
Si Si6 4 0.0531 0.1487 0.0493 1
Si Si7 4 0.0532 0.1505 0.3846 1
Si Si8 4 0.0545 0.3517 0.7205 1
Si Si9 4 0.0569 0.3567 0.3920 1
Si Si10 4 0.0596 0.1488 0.7201 1
Cu Cu11 4 0.1500 0.7509 0.9632 1
Cu Cu12 4 0.1550 0.7524 0.3005 1
Cu Cu13 4 0.1574 0.7490 0.6314 1
O O14 4 0.0073 0.0589 0.9831 1
O O15 4 0.0074 0.4416 0.9840 1
O O16 4 0.0075 0.5703 0.1808 1
O O17 4 0.0094 0.2506 0.6699 1
O O18 4 0.0142 0.4423 0.6536 1
O O19 4 0.0143 0.0600 0.6517 1
O O20 4 0.0185 0.2562 0.3410 1
O O21 4 0.0209 0.2504 0.9958 1
O O22 4 0.0220 0.8404 0.3466 1
O O23 4 0.0252 0.4508 0.3366 1
O O24 4 0.0346 0.6493 0.0130 1
O O25 4 0.0366 0.8542 0.0086 1
O O26 4 0.0386 0.8499 0.6803 1
O O27 4 0.0423 0.6476 0.6828 1
O O28 4 0.0465 0.6498 0.3546 1
O O29 4 0.2364 0.1500 0.0736 1
O O30 4 0.2365 0.3480 0.7442 1
O O31 4 0.2383 0.1548 0.7410 1
O O32 4 0.2383 0.1499 0.4073 1
O O33 4 0.2387 0.3521 0.0724 1
O O34 4 0.2429 0.3506 0.4124 1
F F35 4 0.2336 0.4659 0.8783 1
F F36 4 0.2454 0.4691 0.2147 1
F F37 4 0.2488 0.0354 0.2166 1
F F38 4 0.2493 0.4696 0.5468 1
F F39 4 0.2495 0.9659 0.0508 1
F F40 4 0.2500 0.0367 0.8903 1
] | 0.149 | 0.123 | 0.087 | 0.1087 |
MP | SbXeF11 | data_[Sb4Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.2393]
_cell_length_b [8.4874]
_cell_length_c [5.9887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbXeF11]
_chemical_formula_sum '[Sb4 Xe4 F44]'
_cell_volume [876.2397]
_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 0.0440 0.2500 0.7842 1
Xe Xe1 4 0.1494 0.7500 0.7044 1
F F2 8 0.0419 0.0240 0.7764 1
F F3 8 0.1520 0.5881 0.4676 1
F F4 8 0.1860 0.5891 0.9174 1
F F5 4 0.0115 0.7500 0.5000 1
F F6 4 0.0576 0.7500 0.0720 1
F F7 4 0.0908 0.2500 0.0715 1
F F8 4 0.1417 0.2500 0.6369 1
F F9 4 0.2390 0.2500 0.1344 1
] | 1.757 | 0.0 | 0.4269 | 0.0 |
MP | Cr3B7IO13 | data_[Cr24B56I8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.3410]
_cell_length_b [12.3410]
_cell_length_c [12.3410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Cr3B7IO13]
_chemical_formula_sum '[Cr24 B56 I8 O104]'
_cell_volume [1879.5533]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0797 0.0797 0.0797 1
B B2 24 0.0000 0.0000 0.2500 1
I I3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0204 0.0950 0.1797 1
O O5 8 0.0000 0.0000 0.0000 1
] | 2.026 | 0.0 | 0.458 | 0.0 |
MP | LiMnP2H5O9 | data_[Li2Mn2P4H10O18]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6804]
_cell_length_b [7.6996]
_cell_length_c [7.8173]
_cell_angle_alpha [64.7434]
_cell_angle_beta [84.0431]
_cell_angle_gamma [72.4109]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnP2H5O9]
_chemical_formula_sum '[Li2 Mn2 P4 H10 O18]'
_cell_volume [398.3780]
_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 0.1507 0.7806 0.2280 1
Mn Mn1 2 0.2611 0.2253 0.0394 1
P P2 2 0.0867 0.6829 0.7305 1
P P3 2 0.3656 0.0408 0.7428 1
H H4 2 0.1383 0.2951 0.4278 1
H H5 2 0.2022 0.9260 0.5454 1
H H6 2 0.4341 0.3441 0.2782 1
H H7 2 0.4618 0.3024 0.5485 1
H H8 2 0.4683 0.5055 0.7305 1
O O9 2 0.0229 0.1811 0.1756 1
O O10 2 0.0427 0.4113 0.3286 1
O O11 2 0.1648 0.8103 0.5365 1
O O12 2 0.2426 0.0479 0.9108 1
O O13 2 0.2427 0.5122 0.8548 1
O O14 2 0.2532 0.0895 0.5677 1
O O15 2 0.4213 0.4516 0.3228 1
O O16 2 0.4705 0.2083 0.6894 1
O O17 2 0.4875 0.1631 0.1958 1
] | 3.446 | 0.084 | 0.5814 | 0.0813 |
MP | Rb2PtF6 | data_[Rb2Pt1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0891]
_cell_length_b [6.0891]
_cell_length_c [4.9528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2PtF6]
_chemical_formula_sum '[Rb2 Pt1 F6]'
_cell_volume [159.0311]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.7124 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1575 0.3151 0.2174 1
] | 2.658 | 0.0 | 0.5198 | 0.0 |
MP | YGa2N3 | data_[Y4Ga8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.3601]
_cell_length_b [5.9344]
_cell_length_c [5.2993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [YGa2N3]
_chemical_formula_sum '[Y4 Ga8 N12]'
_cell_volume [325.8114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3117 0.4721 1
Ga Ga1 8 0.1737 0.1662 0.9899 1
N N2 8 0.1881 0.1421 0.3588 1
N N3 4 0.0000 0.3045 0.9184 1
] | 2.347 | 0.102 | 0.4911 | 0.0943 |
MP | CsPPbSe4 | data_[Cs4P4Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.8777]
_cell_length_b [7.2213]
_cell_length_c [6.7719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPPbSe4]
_chemical_formula_sum '[Cs4 P4 Pb4 Se16]'
_cell_volume [923.1487]
_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 0.2075 0.2500 0.5496 1
P P1 4 0.0946 0.7500 0.2820 1
Pb Pb2 4 0.0182 0.7500 0.7902 1
Se Se3 8 0.1166 0.5018 0.0973 1
Se Se4 4 0.0202 0.2500 0.6486 1
Se Se5 4 0.1584 0.7500 0.5556 1
] | 1.561 | 0.0 | 0.4019 | 0.0 |
MP | La10MgTi7O30 | data_[La10Mg1Ti7O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.6038]
_cell_length_b [5.6038]
_cell_length_c [22.2059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [La10MgTi7O30]
_chemical_formula_sum '[La10 Mg1 Ti7 O30]'
_cell_volume [603.8957]
_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
[
La La0 1 0.0000 0.0000 0.0464 1
La La1 1 0.0000 0.0000 0.3546 1
La La2 1 0.0000 0.0000 0.5323 1
La La3 1 0.0000 0.0000 0.8606 1
La La4 1 0.3333 0.6667 0.2451 1
La La5 1 0.3333 0.6667 0.7503 1
La La6 1 0.6667 0.3333 0.1418 1
La La7 1 0.6667 0.3333 0.4556 1
La La8 1 0.6667 0.3333 0.6407 1
La La9 1 0.6667 0.3333 0.9696 1
Mg Mg10 1 0.0000 0.0000 0.1987 1
Ti Ti11 1 0.0000 0.0000 0.6973 1
Ti Ti12 1 0.3333 0.6667 0.0940 1
Ti Ti13 1 0.3333 0.6667 0.4079 1
Ti Ti14 1 0.3333 0.6667 0.5892 1
Ti Ti15 1 0.3333 0.6667 0.9112 1
Ti Ti16 1 0.6667 0.3333 0.2980 1
Ti Ti17 1 0.6667 0.3333 0.8034 1
O O18 3 0.0004 0.5644 0.3522 1
O O19 3 0.0023 0.4414 0.8469 1
O O20 3 0.0913 0.3270 0.4477 1
O O21 3 0.0961 0.7684 0.9454 1
O O22 3 0.1053 0.7588 0.1486 1
O O23 3 0.1071 0.3350 0.6522 1
O O24 3 0.3335 0.2281 0.7495 1
O O25 3 0.3412 0.1045 0.2528 1
O O26 3 0.4289 0.0083 0.0518 1
O O27 3 0.4337 0.4282 0.5541 1
] | 2.333 | 0.039 | 0.4897 | 0.0447 |
MP | SrLa3Mn2Cr2O12 | data_[Sr1La3Mn2Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4641]
_cell_length_b [5.5419]
_cell_length_c [7.9964]
_cell_angle_alpha [90.2555]
_cell_angle_beta [91.0682]
_cell_angle_gamma [90.0095]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLa3Mn2Cr2O12]
_chemical_formula_sum '[Sr1 La3 Mn2 Cr2 O12]'
_cell_volume [242.0985]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0002 0.5055 0.2508 1
La La1 1 0.4985 0.0014 0.2503 1
La La2 1 0.5018 0.9962 0.7489 1
La La3 1 0.9996 0.4980 0.7494 1
Mn Mn4 1 0.0003 0.9986 0.0004 1
Mn Mn5 1 1.0000 0.0009 0.4982 1
Cr Cr6 1 0.4999 0.4994 0.0012 1
Cr Cr7 1 0.5003 0.5005 0.4993 1
O O8 1 0.0037 0.0567 0.2324 1
O O9 1 0.2180 0.2756 0.5368 1
O O10 1 0.2195 0.7291 0.0272 1
O O11 1 0.2766 0.2133 0.9649 1
O O12 1 0.2858 0.7922 0.4751 1
O O13 1 0.4995 0.5571 0.7512 1
O O14 1 0.5007 0.4368 0.2494 1
O O15 1 0.7163 0.7928 0.0272 1
O O16 1 0.7208 0.2153 0.5327 1
O O17 1 0.7815 0.7269 0.4790 1
O O18 1 0.7817 0.2718 0.9595 1
O O19 1 0.9956 0.9318 0.7661 1
] | 0.978 | 0.11 | 0.3108 | 0.0999 |
MP | RbZrN3O11 | data_[Rb4Zr4N12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.9475]
_cell_length_b [17.1885]
_cell_length_c [6.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbZrN3O11]
_chemical_formula_sum '[Rb4 Zr4 N12 O44]'
_cell_volume [1036.1809]
_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 0.3297 0.7500 1
Zr Zr1 4 0.0000 0.0592 0.2500 1
N N2 8 0.1611 0.1768 0.0841 1
N N3 4 0.0000 0.4230 0.2500 1
O O4 8 0.0384 0.1671 0.0198 1
O O5 8 0.0929 0.4590 0.3458 1
O O6 8 0.1055 0.0073 0.5128 1
O O7 8 0.2008 0.1286 0.2350 1
O O8 8 0.2341 0.2276 0.0089 1
O O9 4 0.0000 0.3491 0.2500 1
] | 0.013 | 0.051 | 0.013 | 0.0552 |
MP | Pr3Nb(Cl3O2)2 | data_[Pr6Nb2Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.9455]
_cell_length_b [12.9455]
_cell_length_c [3.9964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3Nb(Cl3O2)2]
_chemical_formula_sum '[Pr6 Nb2 Cl12 O8]'
_cell_volume [580.0203]
_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 6 0.1144 0.7190 0.7500 1
Nb Nb1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0699 0.4419 0.7500 1
Cl Cl3 6 0.1040 0.2482 0.2500 1
O O4 6 0.1999 0.6925 0.2500 1
O O5 2 0.3333 0.6667 0.7500 1
] | 2.923 | 0.019 | 0.5421 | 0.0254 |
MP | Ba6Na2Ta2V2O17 | data_[Ba12Na4Ta4V4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0010]
_cell_length_b [6.0010]
_cell_length_c [30.4465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2Ta2V2O17]
_chemical_formula_sum '[Ba12 Na4 Ta4 V4 O34]'
_cell_volume [949.5349]
_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 0.3333 0.6667 0.1803 1
Ba Ba1 4 0.3333 0.6667 0.5907 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1247 1
Ta Ta5 4 0.3333 0.6667 0.7017 1
V V6 4 0.3333 0.6667 0.0522 1
O O7 12 0.1756 0.3512 0.6698 1
O O8 12 0.1759 0.3517 0.0724 1
O O9 6 0.0329 0.5164 0.7500 1
O O10 4 0.3333 0.6667 0.5045 1
] | 3.054 | 0.0 | 0.5525 | 0.0 |
MP | Li4Nb3V3(SbO8)2 | data_[Li8Nb6V6Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6256]
_cell_length_b [6.1153]
_cell_length_c [10.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3V3(SbO8)2]
_chemical_formula_sum '[Li8 Nb6 V6 Sb4 O32]'
_cell_volume [690.6391]
_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 0.1609 0.5000 0.6077 1
Li Li1 2 0.3334 0.0000 0.0983 1
Li Li2 2 0.4962 0.5000 0.0078 1
Li Li3 2 0.4977 0.5000 0.5060 1
Nb Nb4 4 0.0932 0.2631 0.2787 1
Nb Nb5 2 0.1752 0.0000 0.7737 1
V V6 4 0.4170 0.2428 0.7847 1
V V7 2 0.3302 0.5000 0.2892 1
Sb Sb8 2 0.1698 0.5000 0.9834 1
Sb Sb9 2 0.3411 0.0000 0.4895 1
O O10 4 0.0773 0.2339 0.8956 1
O O11 4 0.2399 0.2497 0.1774 1
O O12 4 0.2501 0.2348 0.6799 1
O O13 4 0.4269 0.2556 0.3964 1
O O14 2 0.0019 0.0000 0.1891 1
O O15 2 0.0052 0.0000 0.6876 1
O O16 2 0.0090 0.5000 0.1672 1
O O17 2 0.1554 0.0000 0.3974 1
O O18 2 0.1623 0.5000 0.4043 1
O O19 2 0.3238 0.0000 0.8927 1
O O20 2 0.3432 0.5000 0.8880 1
O O21 2 0.4865 0.0000 0.6845 1
] | 0.259 | 0.096 | 0.1304 | 0.09 |
MP | KFeI3 | data_[K4Fe4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7906]
_cell_length_b [4.0611]
_cell_length_c [16.3011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFeI3]
_chemical_formula_sum '[K4 Fe4 I12]'
_cell_volume [648.1500]
_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
[
K K0 4 0.0597 0.7500 0.6722 1
Fe Fe1 4 0.1484 0.2500 0.9516 1
I I2 4 0.0145 0.2500 0.0887 1
I I3 4 0.1876 0.2500 0.5006 1
I I4 4 0.2355 0.7500 0.3012 1
] | 0.189 | 0.146 | 0.1038 | 0.1236 |
MP | Ba2ClF3 | data_[Ba2Cl1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4977]
_cell_length_b [4.4977]
_cell_length_c [7.5008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2ClF3]
_chemical_formula_sum '[Ba2 Cl1 F3]'
_cell_volume [131.4040]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7988 1
Cl Cl1 1 0.0000 0.0000 0.5000 1
F F2 2 0.3333 0.6667 0.1643 1
F F3 1 0.0000 0.0000 0.0000 1
] | 5.736 | 0.061 | 0.7077 | 0.0635 |
MP | Ba7GeB3BrO13 | data_[Ba28Ge4B12Br4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5670]
_cell_length_b [20.6602]
_cell_length_c [11.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ba7GeB3BrO13]
_chemical_formula_sum '[Ba28 Ge4 B12 Br4 O52]'
_cell_volume [1771.6193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2088 0.6841 0.2355 1
Ba Ba1 4 0.0000 0.0000 0.2692 1
Ba Ba2 4 0.0000 0.5000 0.1883 1
Ba Ba3 4 0.0323 0.7743 0.5000 1
Ba Ba4 4 0.1177 0.8724 0.0000 1
Ba Ba5 4 0.1341 0.4165 0.5000 1
Ge Ge6 4 0.2090 0.0829 0.5000 1
B B7 8 0.2260 0.8404 0.2783 1
B B8 4 0.2195 0.0487 0.0000 1
Br Br9 4 0.0466 0.2786 0.0000 1
O O10 8 0.0670 0.8131 0.2417 1
O O11 8 0.1669 0.3040 0.3555 1
O O12 8 0.1890 0.0802 0.1069 1
O O13 8 0.1938 0.5456 0.3743 1
O O14 8 0.2217 0.4020 0.2440 1
O O15 4 0.0233 0.9192 0.5000 1
O O16 4 0.2180 0.6653 0.5000 1
O O17 4 0.2230 0.4849 0.0000 1
] | 3.564 | 0.002 | 0.5896 | 0.0042 |
MP | BaNb8O14 | data_[Ba8Nb64O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.5846]
_cell_length_b [24.0655]
_cell_length_c [10.5016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaNb8O14]
_chemical_formula_sum '[Ba8 Nb64 O112]'
_cell_volume [2422.2874]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0067 0.6354 0.5122 1
Nb Nb1 8 0.1167 0.0009 0.1609 1
Nb Nb2 8 0.1170 0.6238 0.1648 1
Nb Nb3 8 0.1183 0.1204 0.6612 1
Nb Nb4 8 0.1236 0.1823 0.4264 1
Nb Nb5 8 0.1241 0.6829 0.9248 1
Nb Nb6 8 0.1242 0.0662 0.4213 1
Nb Nb7 8 0.1255 0.5671 0.9241 1
Nb Nb8 8 0.1383 0.2468 0.1861 1
O O9 8 0.0067 0.1887 0.7382 1
O O10 8 0.0071 0.5624 0.7471 1
O O11 8 0.0074 0.0636 0.2468 1
O O12 8 0.0090 0.1874 0.2526 1
O O13 8 0.0126 0.2469 0.5175 1
O O14 8 0.2302 0.5004 0.8185 1
O O15 8 0.2398 0.6245 0.3474 1
O O16 8 0.2412 0.5617 0.5853 1
O O17 8 0.2420 0.1881 0.5941 1
O O18 8 0.2439 0.0629 0.0864 1
O O19 8 0.2441 0.1251 0.8419 1
O O20 8 0.2456 0.2485 0.8374 1
O O21 8 0.2495 0.1880 0.0912 1
O O22 4 0.0000 0.0000 0.0000 1
O O23 4 0.0000 0.0000 0.5000 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | TiMn2O6 | data_[Ti2Mn4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7303]
_cell_length_b [2.9569]
_cell_length_c [5.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiMn2O6]
_chemical_formula_sum '[Ti2 Mn4 O12]'
_cell_volume [214.3918]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.1674 0.5000 0.8350 1
O O2 4 0.0119 0.5000 0.7276 1
O O3 4 0.1589 0.0000 0.6145 1
O O4 4 0.1777 0.0000 0.0575 1
] | 1.442 | 0.098 | 0.3856 | 0.0914 |
MP | KV3O8 | data_[K2V6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1207]
_cell_length_b [8.6034]
_cell_length_c [7.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KV3O8]
_chemical_formula_sum '[K2 V6 O16]'
_cell_volume [343.5755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0333 0.2500 0.9407 1
V V1 4 0.4471 0.5550 0.6837 1
V V2 2 0.0739 0.2500 0.4261 1
O O3 4 0.1227 0.6014 0.7258 1
O O4 4 0.3221 0.0882 0.4942 1
O O5 4 0.4213 0.5631 0.1655 1
O O6 2 0.0967 0.7500 0.4156 1
O O7 2 0.4070 0.2500 0.2422 1
] | 2.093 | 0.0 | 0.4652 | 0.0 |
MP | BSF7 | data_[B4S4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7638]
_cell_length_b [5.8152]
_cell_length_c [9.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BSF7]
_chemical_formula_sum '[B4 S4 F28]'
_cell_volume [516.0800]
_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
[
B B0 4 0.0198 0.2500 0.6601 1
S S1 4 0.2107 0.7500 0.6155 1
F F2 8 0.0648 0.0505 0.7382 1
F F3 8 0.1981 0.0510 0.0558 1
F F4 4 0.0748 0.2500 0.5183 1
F F5 4 0.1259 0.7500 0.3480 1
F F6 4 0.2298 0.2500 0.2735 1
] | 4.997 | 0.0 | 0.673 | 0.0 |
MP | Rb2Ta2Si2O11 | data_[Rb16Ta16Si16O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.3877]
_cell_length_b [7.3877]
_cell_length_c [39.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Rb2Ta2Si2O11]
_chemical_formula_sum '[Rb16 Ta16 Si16 O88]'
_cell_volume [2166.3922]
_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 0.0144 0.4737 0.0741 1
Rb Rb1 4 0.0301 0.0301 0.3750 1
Rb Rb2 4 0.3839 0.5000 0.7500 1
Ta Ta3 8 0.2392 0.4973 0.8429 1
Ta Ta4 8 0.2666 0.4977 0.1602 1
Si Si5 8 0.0057 0.2211 0.2097 1
Si Si6 8 0.0057 0.2164 0.2914 1
O O7 8 0.0030 0.0082 0.5494 1
O O8 8 0.0059 0.2467 0.7493 1
O O9 8 0.0115 0.4964 0.1435 1
O O10 8 0.0838 0.3973 0.5013 1
O O11 8 0.1767 0.2994 0.6913 1
O O12 8 0.1775 0.3065 0.8067 1
O O13 8 0.1906 0.2998 0.3076 1
O O14 8 0.1908 0.3090 0.1947 1
O O15 8 0.3046 0.3224 0.6230 1
O O16 8 0.4871 0.4978 0.6772 1
O O17 4 0.3049 0.3049 0.8750 1
O O18 4 0.3218 0.3218 0.3750 1
] | 0.517 | 0.257 | 0.2096 | 0.1871 |
MP | Ca(MgAs)2 | data_[Ca1Mg2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3813]
_cell_length_b [4.3813]
_cell_length_c [7.1506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(MgAs)2]
_chemical_formula_sum '[Ca1 Mg2 As2]'
_cell_volume [118.8739]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6338 1
As As2 2 0.3333 0.6667 0.2490 1
] | 1.26 | 0.0 | 0.3586 | 0.0 |
MP | Ca4La2Zr4O15 | data_[Ca12La6Zr12O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9746]
_cell_length_b [5.9746]
_cell_length_c [36.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca4La2Zr4O15]
_chemical_formula_sum '[Ca12 La6 Zr12 O45]'
_cell_volume [1139.9376]
_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
[
Ca Ca0 6 0.0000 0.0000 0.3850 1
Ca Ca1 3 -0.0000 -0.0000 0.5000 1
Ca Ca2 3 0.0000 0.0000 0.0000 1
La La3 6 0.0000 0.0000 0.1852 1
Zr Zr4 6 0.0000 0.0000 0.0973 1
Zr Zr5 6 0.0000 0.0000 0.2979 1
O O6 18 0.0097 0.5049 0.6036 1
O O7 18 0.0353 0.5176 0.8024 1
O O8 9 0.0000 0.5000 0.0000 1
] | 3.064 | 0.232 | 0.5532 | 0.1738 |
MP | La4Ti3O12 | data_[La4Ti3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5755]
_cell_length_b [5.7121]
_cell_length_c [7.9712]
_cell_angle_alpha [91.2296]
_cell_angle_beta [90.6927]
_cell_angle_gamma [90.5163]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La4Ti3O12]
_chemical_formula_sum '[La4 Ti3 O12]'
_cell_volume [253.7785]
_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
[
La La0 2 0.0106 0.0420 0.2686 1
La La1 2 0.4870 0.5717 0.2739 1
Ti Ti2 1 0.0000 0.5000 0.0000 1
Ti Ti3 1 0.0000 0.5000 0.5000 1
Ti Ti4 1 0.5000 0.0000 0.0000 1
O O5 2 0.0832 0.5150 0.7570 1
O O6 2 0.1771 0.7855 0.4611 1
O O7 2 0.2156 0.7805 0.0483 1
O O8 2 0.2767 0.2887 0.0500 1
O O9 2 0.2832 0.3230 0.4561 1
O O10 2 0.4071 0.0209 0.7738 1
] | 1.998 | 0.094 | 0.4549 | 0.0886 |
MP | TbAg3H6C6(N2O)3 | data_[Tb2Ag6H12C12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
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 [P6_3/mcm]
_cell_length_a [6.7756]
_cell_length_b [6.7756]
_cell_length_c [18.4307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [TbAg3H6C6(N2O)3]
_chemical_formula_sum '[Tb2 Ag6 H12 C12 N12 O6]'
_cell_volume [732.7817]
_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
[
Tb Tb0 2 0.0000 0.0000 0.2500 1
Ag Ag1 6 0.0000 0.5000 0.0000 1
H H2 12 0.0000 0.4465 0.2075 1
C C3 12 0.0000 0.3463 0.5963 1
N N4 12 0.0000 0.2564 0.6507 1
O O5 6 0.0000 0.3602 0.2500 1
] | 2.585 | 0.292 | 0.5133 | 0.2048 |
MP | RbCr5Se8 | data_[Rb2Cr10Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0521]
_cell_length_b [3.7031]
_cell_length_c [9.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCr5Se8]
_chemical_formula_sum '[Rb2 Cr10 Se16]'
_cell_volume [623.9361]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.5000 1
Cr Cr1 4 0.1589 0.5000 0.9792 1
Cr Cr2 4 0.2043 0.5000 0.3337 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Se Se4 4 0.0754 0.5000 0.1527 1
Se Se5 4 0.0865 0.0000 0.8301 1
Se Se6 4 0.1716 0.0000 0.4885 1
Se Se7 4 0.2387 0.0000 0.1569 1
] | 0.015 | 0.0 | 0.0146 | 0.0 |
MP | Sm2EuS4 | data_[Sm8Eu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5648]
_cell_length_b [8.5648]
_cell_length_c [8.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2EuS4]
_chemical_formula_sum '[Sm8 Eu4 S16]'
_cell_volume [628.7170]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1268 0.2500 0.1250 1
Eu Eu1 4 0.0000 0.0000 0.5000 1
S S2 16 0.0748 0.1741 0.8068 1
] | 0.466 | 0.0 | 0.1957 | 0.0 |
MP | Ca2FeP2(H2O3)4 | data_[Ca2Fe1P2H8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9896]
_cell_length_b [6.4822]
_cell_length_c [6.9097]
_cell_angle_alpha [70.5754]
_cell_angle_beta [78.1995]
_cell_angle_gamma [75.3701]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2FeP2(H2O3)4]
_chemical_formula_sum '[Ca2 Fe1 P2 H8 O12]'
_cell_volume [242.6560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2928 0.3398 0.2102 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
P P2 2 0.2275 0.4326 0.7172 1
H H3 2 0.1804 0.8556 0.3773 1
H H4 2 0.2351 0.8216 0.7111 1
H H5 2 0.3214 0.0534 0.6778 1
H H6 2 0.3738 0.8350 0.1936 1
O O7 2 0.0222 0.3319 0.8723 1
O O8 2 0.1198 0.6840 0.6242 1
O O9 2 0.2380 0.9463 0.2347 1
O O10 2 0.3099 0.9002 0.7791 1
O O11 2 0.3178 0.3101 0.5513 1
O O12 2 0.4261 0.4017 0.8468 1
] | 2.288 | 0.001 | 0.4853 | 0.0024 |
MP | Li2Fe3F8 | data_[Li16Fe24F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.9670]
_cell_length_b [10.9670]
_cell_length_c [10.0813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li16 Fe24 F64]'
_cell_volume [1212.5381]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0918 0.3061 0.0051 1
Fe Fe1 16 0.1348 0.3056 0.5214 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.0000 0.0000 0.5000 1
F F4 16 0.0311 0.6325 0.6027 1
F F5 16 0.0412 0.1308 0.1263 1
F F6 16 0.0459 0.1994 0.3849 1
F F7 16 0.2132 0.2295 0.8905 1
] | 3.129 | 0.064 | 0.5582 | 0.0659 |
MP | K3Ta2AsS11 | data_[K12Ta8As4S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.6306]
_cell_length_b [12.8434]
_cell_length_c [9.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3Ta2AsS11]
_chemical_formula_sum '[K12 Ta8 As4 S44]'
_cell_volume [1790.6151]
_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 0.1147 0.4249 0.3329 1
K K1 4 0.3679 0.0669 0.1677 1
K K2 4 0.4914 0.4168 0.9236 1
Ta Ta3 4 0.0695 0.2707 0.9456 1
Ta Ta4 4 0.2570 0.2105 0.7614 1
As As5 4 0.3341 0.3493 0.4989 1
S S6 4 0.0017 0.4189 0.9985 1
S S7 4 0.0733 0.2947 0.6925 1
S S8 4 0.1725 0.0460 0.7046 1
S S9 4 0.1774 0.0963 0.9094 1
S S10 4 0.2013 0.2524 0.1425 1
S S11 4 0.2344 0.3351 0.9717 1
S S12 4 0.2686 0.1907 0.5087 1
S S13 4 0.2736 0.4006 0.6938 1
S S14 4 0.4035 0.1692 0.8496 1
S S15 4 0.4680 0.3028 0.2401 1
S S16 4 0.4883 0.3469 0.5931 1
] | 1.892 | 0.0 | 0.443 | 0.0 |
MP | V3(O2F)2 | data_[V12O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9186]
_cell_length_b [6.4242]
_cell_length_c [9.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V12 O16 F8]'
_cell_volume [406.2948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0032 0.0000 0.3267 1
V V1 4 0.0441 0.5000 0.8345 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0045 0.3037 0.6698 1
O O5 4 0.0000 0.3079 0.0000 1
O O6 4 0.1967 0.0000 0.1637 1
F F7 4 0.1941 0.0000 0.5013 1
F F8 4 0.2016 0.0000 0.8353 1
] | 1.021 | 0.037 | 0.3187 | 0.0429 |
MP | Co5Sn(BO5)2 | data_[Co10Sn2B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1832]
_cell_length_b [9.5180]
_cell_length_c [12.4654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Co5Sn(BO5)2]
_chemical_formula_sum '[Co10 Sn2 B4 O20]'
_cell_volume [377.6787]
_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 0.0000 0.2662 0.9946 1
Co Co1 2 0.0000 0.4877 0.3837 1
Co Co2 2 0.5000 0.2631 0.7831 1
Co Co3 2 0.5000 0.2666 0.4979 1
Co Co4 2 0.5000 0.2680 0.2196 1
Sn Sn5 2 0.0000 0.0082 0.6153 1
B B6 2 0.0000 0.0189 0.3616 1
B B7 2 0.0000 0.4744 0.6388 1
O O8 2 0.0000 0.0962 0.2654 1
O O9 2 0.0000 0.0969 0.4579 1
O O10 2 0.0000 0.1249 0.8589 1
O O11 2 0.0000 0.3781 0.1385 1
O O12 2 0.0000 0.3992 0.5434 1
O O13 2 0.0000 0.4019 0.7352 1
O O14 2 0.5000 0.1328 0.0830 1
O O15 2 0.5000 0.1460 0.6430 1
O O16 2 0.5000 0.3559 0.3568 1
O O17 2 0.5000 0.3588 0.9233 1
] | 0.391 | 0.202 | 0.1739 | 0.1572 |
MP | CsRb2InF6 | data_[Cs4Rb8In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7990]
_cell_length_b [9.7990]
_cell_length_c [9.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsRb2InF6]
_chemical_formula_sum '[Cs4 Rb8 In4 F24]'
_cell_volume [940.8993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2151 1
] | 4.829 | 0.055 | 0.6644 | 0.0585 |
MP | Li7Mn2P7O24 | data_[Li14Mn4P14O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [14.8606]
_cell_length_b [5.0010]
_cell_length_c [12.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li7Mn2P7O24]
_chemical_formula_sum '[Li14 Mn4 P14 O48]'
_cell_volume [927.0287]
_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 0.0555 0.2526 0.5194 1
Li Li1 4 0.1390 0.1749 0.8941 1
Li Li2 4 0.4021 0.1869 0.0665 1
Li Li3 2 0.5000 0.2915 0.7500 1
Mn Mn4 4 0.2810 0.3561 0.7057 1
P P5 4 0.1367 0.1437 0.1583 1
P P6 4 0.2701 0.3772 0.4515 1
P P7 4 0.3939 0.1442 0.3118 1
P P8 2 0.0000 0.4644 0.2500 1
O O9 4 0.0187 0.3869 0.8548 1
O O10 4 0.0728 0.1433 0.0528 1
O O11 4 0.0829 0.2547 0.2517 1
O O12 4 0.1671 0.1354 0.7003 1
O O13 4 0.1867 0.2375 0.4804 1
O O14 4 0.2183 0.3272 0.1562 1
O O15 4 0.2494 0.3935 0.8711 1
O O16 4 0.3186 0.1375 0.3893 1
O O17 4 0.3420 0.4550 0.5474 1
O O18 4 0.3591 0.0496 0.7173 1
O O19 4 0.3987 0.4297 0.2658 1
O O20 4 0.4822 0.0409 0.3720 1
] | 1.233 | 0.057 | 0.3543 | 0.0602 |
MP | Hf(MoO4)2 | data_[Hf4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4754]
_cell_length_b [8.0901]
_cell_length_c [7.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf(MoO4)2]
_chemical_formula_sum '[Hf4 Mo8 O32]'
_cell_volume [593.1186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0205 0.2500 1
Mo Mo1 8 0.2154 0.2777 0.7582 1
O O2 8 0.0921 0.1119 0.5777 1
O O3 8 0.1253 0.4586 0.6654 1
O O4 8 0.1461 0.1986 0.2878 1
O O5 8 0.1548 0.1588 0.9377 1
] | 2.953 | 0.03 | 0.5445 | 0.0364 |
MP | NaZrScO4 | data_[Na4Zr4Sc4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.2207]
_cell_length_b [11.3739]
_cell_length_c [9.6567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaZrScO4]
_chemical_formula_sum '[Na4 Zr4 Sc4 O16]'
_cell_volume [353.7382]
_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 2 0.0000 0.4003 0.7437 1
Na Na1 2 0.5000 0.1007 0.2555 1
Zr Zr2 2 0.0000 0.1442 0.5799 1
Zr Zr3 2 0.0000 0.3614 0.0678 1
Sc Sc4 2 0.5000 0.1382 0.9313 1
Sc Sc5 2 0.5000 0.3572 0.4213 1
O O6 2 0.0000 0.0970 0.7924 1
O O7 2 0.0000 0.1773 0.0722 1
O O8 2 0.0000 0.2340 0.3867 1
O O9 2 0.0000 0.4677 0.4797 1
O O10 2 0.5000 0.0343 0.5205 1
O O11 2 0.5000 0.2663 0.6172 1
O O12 2 0.5000 0.3251 0.9264 1
O O13 2 0.5000 0.4044 0.2054 1
] | 3.662 | 0.014 | 0.5962 | 0.0199 |
MP | K3Na4Si3BF22 | data_[K6Na8Si6B2F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.6269]
_cell_length_b [17.4087]
_cell_length_c [9.3109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [K3Na4Si3BF22]
_chemical_formula_sum '[K6 Na8 Si6 B2 F44]'
_cell_volume [912.0676]
_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 0.3740 0.2172 1
K K1 2 0.0000 0.0000 0.0552 1
Na Na2 4 0.0000 0.1418 0.3963 1
Na Na3 4 0.0000 0.3296 0.6488 1
Si Si4 4 0.0000 0.2141 0.9811 1
Si Si5 2 0.0000 0.5000 0.7958 1
B B6 2 0.0000 0.0000 0.6862 1
F F7 8 0.2152 0.4293 0.7897 1
F F8 8 0.2168 0.2831 0.0002 1
F F9 8 0.2173 0.1450 0.9686 1
F F10 4 0.0000 0.0672 0.6013 1
F F11 4 0.0000 0.2033 0.1664 1
F F12 4 0.0000 0.2259 0.7998 1
F F13 4 0.2060 0.0000 0.7749 1
F F14 2 0.0000 0.5000 0.6107 1
F F15 2 0.0000 0.5000 0.9767 1
] | 6.979 | 0.003 | 0.7575 | 0.0058 |
MP | NaV5H18N2O19 | data_[Na2V10H36N4O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [8.5882]
_cell_length_b [10.5453]
_cell_length_c [11.5197]
_cell_angle_alpha [68.6940]
_cell_angle_beta [87.4994]
_cell_angle_gamma [66.4876]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaV5H18N2O19]
_chemical_formula_sum '[Na2 V10 H36 N4 O38]'
_cell_volume [884.9909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4260 0.1669 0.8735 1
V V1 2 0.0262 0.9982 0.7388 1
V V2 2 0.0323 0.2914 0.2378 1
V V3 2 0.1248 0.7136 0.5053 1
V V4 2 0.1881 0.0024 0.4807 1
V V5 2 0.3331 0.7150 0.7231 1
H H6 2 0.0728 0.2870 0.7373 1
H H7 2 0.1061 0.4296 0.7117 1
H H8 2 0.1437 0.7190 0.9850 1
H H9 2 0.1506 0.7467 0.1194 1
H H10 2 0.2077 0.0211 0.9555 1
H H11 2 0.2238 0.0536 0.0747 1
H H12 2 0.2423 0.5702 0.1189 1
H H13 2 0.2499 0.4000 0.4608 1
H H14 2 0.2566 0.2329 0.5601 1
H H15 2 0.3344 0.6885 0.0518 1
H H16 2 0.3449 0.4299 0.9229 1
H H17 2 0.3597 0.7281 0.3251 1
H H18 2 0.3978 0.2972 0.5882 1
H H19 2 0.4012 0.9637 0.7634 1
H H20 2 0.4070 0.2995 0.0544 1
H H21 2 0.4141 0.2380 0.4678 1
H H22 2 0.4208 0.0411 0.2771 1
H H23 2 0.4906 0.4254 0.6675 1
N N24 2 0.2170 0.6813 0.0692 1
N N25 2 0.3288 0.2921 0.5184 1
O O26 2 0.0050 0.8967 0.1765 1
O O27 2 0.0188 0.6301 0.6357 1
O O28 2 0.0585 0.1379 0.1736 1
O O29 2 0.0659 0.8804 0.6022 1
O O30 2 0.1052 0.1224 0.5802 1
O O31 2 0.1146 0.3954 0.1389 1
O O32 2 0.1583 0.3198 0.7537 1
O O33 2 0.1589 0.6136 0.4175 1
O O34 2 0.1826 0.8803 0.3870 1
O O35 2 0.2019 0.6226 0.8207 1
O O36 2 0.2380 0.1301 0.3565 1
O O37 2 0.2515 0.8691 0.7880 1
O O38 2 0.2927 0.0091 0.0176 1
O O39 2 0.3297 0.6327 0.6027 1
O O40 2 0.3767 0.8730 0.5756 1
O O41 2 0.4327 0.3276 0.9675 1
O O42 2 0.4716 0.3867 0.2062 1
O O43 2 0.4753 0.6833 0.3036 1
O O44 2 0.4837 0.0070 0.7642 1
] | 2.445 | 0.073 | 0.5004 | 0.0729 |
MP | Pr2AgSb3 | data_[Pr2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.2614]
_cell_length_b [9.2614]
_cell_length_c [40.9613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2AgSb3]
_chemical_formula_sum '[Pr2 Ag1 Sb3]'
_cell_volume [3513.3988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.5000 0.5000 0.2428 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3092 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.101 | 3.04 | 0.0649 | 0.7953 |
MP | MnZnAu2 | data_[Mn2Zn2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2233]
_cell_length_b [10.7189]
_cell_length_c [15.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnZnAu2]
_chemical_formula_sum '[Mn2 Zn2 Au4]'
_cell_volume [1661.2520]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2435 0.0000 0.0000 1
] | 1.333 | 1.234 | 0.3697 | 0.5113 |
MP | Li2MnNb3O8 | data_[Li6Mn3Nb9O24]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1517]
_cell_length_b [6.1517]
_cell_length_c [15.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2MnNb3O8]
_chemical_formula_sum '[Li6 Mn3 Nb9 O24]'
_cell_volume [504.3776]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.4958 1
Li Li1 3 0.0000 0.0000 0.8812 1
Mn Mn2 3 0.0000 0.0000 0.1251 1
Nb Nb3 9 0.1774 0.3548 0.3333 1
O O4 9 0.0202 0.5101 0.2559 1
O O5 9 0.1797 0.3594 0.0720 1
O O6 3 0.0000 0.0000 0.2611 1
O O7 3 0.0000 0.0000 0.7530 1
] | 0.048 | 0.11 | 0.0365 | 0.0999 |
MP | Li4Co(OF)2 | data_[Li8Co2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7281]
_cell_length_b [3.7105]
_cell_length_c [6.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Co(OF)2]
_chemical_formula_sum '[Li8 Co2 O4 F4]'
_cell_volume [187.0633]
_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 0.1464 0.0000 0.0285 1
Li Li1 4 0.1595 0.5000 0.3497 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0859 0.0000 0.3159 1
F F4 4 0.2321 0.5000 0.1363 1
] | 1.863 | 0.091 | 0.4396 | 0.0864 |
MP | Y6Zn(GeS7)2 | data_[Y6Zn1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9314]
_cell_length_b [9.9314]
_cell_length_c [5.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Y6Zn(GeS7)2]
_chemical_formula_sum '[Y6 Zn1 Ge2 S14]'
_cell_volume [487.8974]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.1254 0.3548 0.7488 1
Y Y1 3 0.3552 0.2298 0.2512 1
Zn Zn2 1 0.0000 0.0000 0.5110 1
Ge Ge3 1 0.3333 0.6667 0.1712 1
Ge Ge4 1 0.6667 0.3333 0.6686 1
S S5 3 0.0908 0.2495 0.2819 1
S S6 3 0.0998 0.5838 0.0073 1
S S7 3 0.2501 0.1617 0.7611 1
S S8 3 0.5163 0.1000 0.5047 1
S S9 1 0.3333 0.6667 0.5542 1
S S10 1 0.6667 0.3333 0.0521 1
] | 2.026 | 0.023 | 0.458 | 0.0295 |
MP | Na3Zn(BO2)5 | data_[Na12Zn4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7561]
_cell_length_b [18.3647]
_cell_length_c [8.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Zn(BO2)5]
_chemical_formula_sum '[Na12 Zn4 B20 O40]'
_cell_volume [899.0541]
_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 0.2055 0.7429 0.0806 1
Na Na1 4 0.3292 0.0799 0.6139 1
Na Na2 4 0.3616 0.0705 0.1607 1
Zn Zn3 4 0.1515 0.5963 0.3065 1
B B4 4 0.0617 0.1656 0.7725 1
B B5 4 0.1723 0.5722 0.9654 1
B B6 4 0.1810 0.5773 0.6624 1
B B7 4 0.1963 0.2032 0.3315 1
B B8 4 0.4460 0.1965 0.9973 1
O O9 4 0.0238 0.6298 0.9106 1
O O10 4 0.0354 0.2450 0.7432 1
O O11 4 0.0627 0.6416 0.6243 1
O O12 4 0.1601 0.1308 0.3062 1
O O13 4 0.2429 0.5416 0.1342 1
O O14 4 0.2441 0.5450 0.5429 1
O O15 4 0.2522 0.5458 0.8405 1
O O16 4 0.2961 0.1460 0.8799 1
O O17 4 0.3723 0.6765 0.3555 1
O O18 4 0.4052 0.2281 0.4590 1
] | 4.244 | 0.0 | 0.6323 | 0.0 |
MP | CsAlH24(SeO10)2 | data_[Cs4Al4H96Se8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
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 [Pa-3]
_cell_length_a [12.6785]
_cell_length_b [12.6785]
_cell_length_c [12.6785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsAlH24(SeO10)2]
_chemical_formula_sum '[Cs4 Al4 H96 Se8 O80]'
_cell_volume [2037.9998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0028 0.6987 0.2262 1
H H3 24 0.0246 0.0490 0.2001 1
H H4 24 0.0344 0.5791 0.6853 1
H H5 24 0.1162 0.1672 0.2779 1
Se Se6 8 0.1907 0.6907 0.8093 1
O O7 24 0.0124 0.6493 0.4875 1
O O8 24 0.0444 0.1373 0.2866 1
O O9 24 0.0689 0.6846 0.7584 1
O O10 8 0.2325 0.2325 0.2325 1
] | 4.398 | 0.0 | 0.6412 | 0.0 |
MP | Li4Be3As3ClO12 | data_[Li8Be6As6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.3557]
_cell_length_b [8.3557]
_cell_length_c [8.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Be3As3ClO12]
_chemical_formula_sum '[Li8 Be6 As6 Cl2 O24]'
_cell_volume [583.3770]
_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 0.1708 0.1708 0.1708 1
Be Be1 6 0.0000 0.5000 0.2500 1
As As2 6 0.0000 0.2500 0.5000 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0938 0.3644 0.6429 1
] | 4.449 | 0.0 | 0.644 | 0.0 |
MP | CaC2 | data_[Ca2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4072]
_cell_length_b [5.9043]
_cell_length_c [3.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca2 C4]'
_cell_volume [101.4160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
C C1 4 0.1133 0.4355 0.0000 1
] | 2.864 | 0.069 | 0.5373 | 0.0698 |
MP | KBi3F10 | data_[K8Bi24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1043]
_cell_length_b [12.1043]
_cell_length_c [12.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KBi3F10]
_chemical_formula_sum '[K8 Bi24 F80]'
_cell_volume [1773.4301]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Bi Bi1 24 0.0000 0.0000 0.2407 1
F F2 48 0.0000 0.1653 0.3347 1
F F3 32 0.1149 0.1149 0.1149 1
] | 4.457 | 0.0 | 0.6445 | 0.0 |
MP | Rb2CoO3 | data_[Rb16Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0996]
_cell_length_b [10.3774]
_cell_length_c [7.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb2CoO3]
_chemical_formula_sum '[Rb16 Co8 O24]'
_cell_volume [830.9254]
_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 4 0.1270 0.1608 0.4704 1
Rb Rb1 4 0.1287 0.3384 0.9734 1
Rb Rb2 4 0.3769 0.1613 0.0354 1
Rb Rb3 4 0.3778 0.3403 0.5330 1
Co Co4 2 0.1306 0.0000 0.0564 1
Co Co5 2 0.1313 0.5000 0.5568 1
Co Co6 2 0.3808 0.5000 0.9537 1
Co Co7 2 0.3827 0.0000 0.4639 1
O O8 4 0.0042 0.1169 0.0008 1
O O9 4 0.0067 0.3806 0.5015 1
O O10 4 0.2525 0.1192 0.2526 1
O O11 4 0.2548 0.3826 0.7575 1
O O12 2 0.1330 0.0000 0.8150 1
O O13 2 0.1344 0.5000 0.3177 1
O O14 2 0.3840 0.5000 0.2003 1
O O15 2 0.3853 0.0000 0.7066 1
] | 0.242 | 0.01 | 0.1242 | 0.0152 |
MP | K2Fe4O7 | data_[K2Fe4O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3084]
_cell_length_b [5.3084]
_cell_length_c [6.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [K2Fe4O7]
_chemical_formula_sum '[K2 Fe4 O7]'
_cell_volume [170.4661]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.0000 1
Fe Fe1 2 0.0000 0.0000 0.2714 1
Fe Fe2 2 0.3333 0.6667 0.5000 1
O O3 6 0.0000 0.3527 0.6639 1
O O4 1 0.0000 0.0000 0.0000 1
] | 0.859 | 0.038 | 0.288 | 0.0438 |
MP | KU2(PO4)3 | data_[K4U8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.6381]
_cell_length_b [6.8287]
_cell_length_c [8.0828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KU2(PO4)3]
_chemical_formula_sum '[K4 U8 P12 O48]'
_cell_volume [951.7823]
_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 0.0083 0.4002 0.2880 1
U U1 4 0.1544 0.0941 0.0371 1
U U2 4 0.3459 0.4065 0.9633 1
P P3 4 0.0000 0.0972 0.7500 1
P P4 4 0.1907 0.4094 0.6830 1
P P5 4 0.3095 0.0906 0.3170 1
O O6 4 0.0277 0.2196 0.9127 1
O O7 4 0.0726 0.0322 0.2443 1
O O8 4 0.1411 0.4036 0.1524 1
O O9 4 0.1532 0.2416 0.5673 1
O O10 4 0.2030 0.3468 0.8734 1
O O11 4 0.2237 0.0488 0.3300 1
O O12 4 0.2763 0.4510 0.6700 1
O O13 4 0.2967 0.1536 0.1264 1
O O14 4 0.3463 0.2596 0.4317 1
O O15 4 0.3585 0.0969 0.8473 1
O O16 4 0.4277 0.4679 0.7559 1
O O17 4 0.4727 0.2793 0.0880 1
] | 0.234 | 0.029 | 0.1213 | 0.0354 |
MP | Ba2MgWO6 | data_[Ba8Mg4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2364]
_cell_length_b [8.2364]
_cell_length_c [8.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MgWO6]
_chemical_formula_sum '[Ba8 Mg4 W4 O24]'
_cell_volume [558.7359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2387 1
] | 3.223 | 0.0 | 0.5653 | 0.0 |
MP | K2PrH4N5O17 | data_[K16Pr8H32N40O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
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 [Fdd2]
_cell_length_a [11.4278]
_cell_length_b [21.7541]
_cell_length_c [12.4074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [K2PrH4N5O17]
_chemical_formula_sum '[K16 Pr8 H32 N40 O136]'
_cell_volume [3084.4764]
_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 0.0595 0.3976 0.2684 1
Pr Pr1 8 0.0000 0.0000 0.2477 1
H H2 16 0.0362 0.1463 0.2898 1
H H3 16 0.0649 0.3590 0.7079 1
N N4 16 0.0097 0.2592 0.9397 1
N N5 16 0.0566 0.4259 0.9574 1
N N6 8 0.0000 0.0000 0.9960 1
O O7 16 0.0115 0.1225 0.2261 1
O O8 16 0.0311 0.2885 0.4879 1
O O9 16 0.0412 0.0452 0.0498 1
O O10 16 0.0487 0.0613 0.4287 1
O O11 16 0.0665 0.2014 0.4068 1
O O12 16 0.0778 0.3981 0.0430 1
O O13 16 0.1117 0.1925 0.6443 1
O O14 16 0.1158 0.2667 0.9255 1
O O15 8 0.0000 0.0000 0.8954 1
] | 3.361 | 0.004 | 0.5754 | 0.0073 |
MP | GdH(SeO4)2 | data_[Gd8H8Se16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [Pbca]
_cell_length_a [9.4041]
_cell_length_b [13.7601]
_cell_length_c [10.2368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GdH(SeO4)2]
_chemical_formula_sum '[Gd8 H8 Se16 O64]'
_cell_volume [1324.6551]
_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
[
Gd Gd0 8 0.2197 0.6060 0.5509 1
H H1 8 0.1612 0.6855 0.2452 1
Se Se2 8 0.0098 0.0620 0.2865 1
Se Se3 8 0.1862 0.1504 0.9012 1
O O4 8 0.0104 0.1573 0.9126 1
O O5 8 0.0800 0.0286 0.6489 1
O O6 8 0.0880 0.1330 0.3942 1
O O7 8 0.1094 0.6382 0.3016 1
O O8 8 0.1121 0.0289 0.1639 1
O O9 8 0.2373 0.7230 0.0112 1
O O10 8 0.2385 0.0356 0.9212 1
O O11 8 0.2423 0.1864 0.7525 1
] | 2.88 | 0.0 | 0.5386 | 0.0 |
MP | AlZnH16N(OF)6 | data_[Al4Zn4H64N4O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7346]
_cell_length_b [6.6011]
_cell_length_c [12.9115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlZnH16N(OF)6]
_chemical_formula_sum '[Al4 Zn4 H64 N4 O24 F24]'
_cell_volume [1080.4917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.5000 0.0000 0.5000 1
Zn Zn2 4 0.2309 0.5277 0.6941 1
H H3 4 0.0270 0.6038 0.6293 1
H H4 4 0.0379 0.1356 0.1195 1
H H5 4 0.1282 0.7163 0.3080 1
H H6 4 0.1454 0.5959 0.2024 1
H H7 4 0.1555 0.1306 0.3644 1
H H8 4 0.1716 0.6943 0.5057 1
H H9 4 0.2316 0.1664 0.6118 1
H H10 4 0.2716 0.0426 0.3973 1
H H11 4 0.2888 0.7352 0.0330 1
H H12 4 0.3117 0.5240 0.3138 1
H H13 4 0.3167 0.5012 0.4424 1
H H14 4 0.3520 0.2462 0.6091 1
H H15 4 0.3881 0.1602 0.8737 1
H H16 4 0.4236 0.5875 0.3900 1
H H17 4 0.4289 0.7191 0.6900 1
H H18 4 0.4304 0.5519 0.7818 1
N N19 4 0.3609 0.0138 0.8792 1
O O20 4 0.0693 0.0151 0.1556 1
O O21 4 0.1801 0.6826 0.2586 1
O O22 4 0.2267 0.1089 0.3402 1
O O23 4 0.2408 0.6471 0.5400 1
O O24 4 0.2888 0.2483 0.6485 1
O O25 4 0.3848 0.6379 0.7334 1
F F26 4 0.0442 0.1912 0.4112 1
F F27 4 0.0682 0.7028 0.9321 1
F F28 4 0.1190 0.0390 0.5900 1
F F29 4 0.3592 0.5584 0.9865 1
F F30 4 0.4712 0.2452 0.5576 1
F F31 4 0.4867 0.1182 0.3684 1
] | 5.482 | 0.003 | 0.6963 | 0.0058 |
MP | Sb3O4F | data_[Sb12O16F4]
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 [C2/c]
_cell_length_a [17.8572]
_cell_length_b [5.4349]
_cell_length_c [5.6753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb3O4F]
_chemical_formula_sum '[Sb12 O16 F4]'
_cell_volume [537.8028]
_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 8 0.1597 0.2035 0.2859 1
Sb Sb1 4 0.0000 0.3128 0.7500 1
O O2 8 0.0655 0.4152 0.1298 1
O O3 8 0.1120 0.0537 0.5509 1
F F4 4 0.2500 0.2500 0.0000 1
] | 2.45 | 0.058 | 0.5009 | 0.061 |
MP | Ir(SeBr3)3 | data_[Ir4Se12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6014]
_cell_length_b [9.9627]
_cell_length_c [18.9728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ir(SeBr3)3]
_chemical_formula_sum '[Ir4 Se12 Br36]'
_cell_volume [1810.7867]
_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
[
Ir Ir0 4 0.2500 0.7403 0.0025 1
Se Se1 4 0.0044 0.6910 0.9119 1
Se Se2 4 0.2441 0.7429 0.3729 1
Se Se3 4 0.3263 0.5098 0.0391 1
Br Br4 4 0.0965 0.1457 0.7457 1
Br Br5 4 0.1207 0.1286 0.4444 1
Br Br6 4 0.1223 0.1131 0.1119 1
Br Br7 4 0.2139 0.7347 0.6183 1
Br Br8 4 0.2222 0.5106 0.4675 1
Br Br9 4 0.2778 0.5363 0.8399 1
Br Br10 4 0.4028 0.0637 0.6854 1
Br Br11 4 0.4505 0.6428 0.4155 1
Br Br12 4 0.4877 0.2412 0.8727 1
] | 1.651 | 0.081 | 0.4137 | 0.079 |
MP | KBH4(CN4)2 | data_[K4B4H16C8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4443]
_cell_length_b [17.3641]
_cell_length_c [9.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBH4(CN4)2]
_chemical_formula_sum '[K4 B4 H16 C8 N32]'
_cell_volume [869.6441]
_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 0.4399 0.5296 0.2058 1
B B1 4 0.1800 0.2081 0.1404 1
H H2 4 0.0186 0.2087 0.2036 1
H H3 4 0.3088 0.6375 0.5408 1
H H4 4 0.3964 0.1956 0.2179 1
H H5 4 0.4236 0.6871 0.9164 1
C C6 4 0.1289 0.6187 0.5569 1
C C7 4 0.3759 0.1694 0.5504 1
N N8 4 0.0273 0.1063 0.4596 1
N N9 4 0.0377 0.6707 0.9913 1
N N10 4 0.1045 0.1447 0.0198 1
N N11 4 0.1059 0.5653 0.6515 1
N N12 4 0.1514 0.0588 0.8693 1
N N13 4 0.1801 0.2117 0.5670 1
N N14 4 0.2787 0.1059 0.9715 1
N N15 4 0.2871 0.1032 0.4844 1
] | 4.829 | 0.247 | 0.6644 | 0.1818 |
MP | Rb2SiAs2 | data_[Rb8Si4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4040]
_cell_length_b [14.0019]
_cell_length_c [6.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2SiAs2]
_chemical_formula_sum '[Rb8 Si4 As8]'
_cell_volume [672.3232]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1664 0.8563 0.0000 1
Si Si1 4 0.0000 0.5000 0.2500 1
As As2 8 0.1578 0.4034 0.5000 1
] | 0.955 | 0.0 | 0.3066 | 0.0 |
MP | Sb(OF3)2 | data_[Sb8O16F48]
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 [Ia-3]
_cell_length_a [10.1525]
_cell_length_b [10.1525]
_cell_length_c [10.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sb(OF3)2]
_chemical_formula_sum '[Sb8 O16 F48]'
_cell_volume [1046.4667]
_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 0.0000 0.0000 0.0000 1
O O1 16 0.1904 0.3096 0.6904 1
F F2 48 0.0621 0.1127 0.6395 1
] | 1.372 | 0.336 | 0.3755 | 0.226 |
MP | CaTl2O4 | data_[Ca4Tl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3815]
_cell_length_b [11.2172]
_cell_length_c [10.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaTl2O4]
_chemical_formula_sum '[Ca4 Tl8 O16]'
_cell_volume [404.0609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1082 0.2500 1
Tl Tl1 8 0.0000 0.3654 0.0721 1
O O2 8 0.0000 0.2803 0.6174 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4632 0.2500 1
] | 0.044 | 0.009 | 0.0341 | 0.014 |
MP | SrCa7Mn7CrO24 | data_[Sr4Ca28Mn28Cr4O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7100]
_cell_length_b [10.8500]
_cell_length_c [15.1920]
_cell_angle_alpha [89.9837]
_cell_angle_beta [89.9940]
_cell_angle_gamma [89.9773]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Mn7CrO24]
_chemical_formula_sum '[Sr4 Ca28 Mn28 Cr4 O96]'
_cell_volume [1765.3542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0026 0.5169 0.6247 1
Sr Sr1 1 0.2468 0.7681 0.6242 1
Sr Sr2 1 0.2538 0.7315 0.8754 1
Sr Sr3 1 0.4970 0.9828 0.8751 1
Ca Ca4 1 0.0040 0.0226 0.6246 1
Ca Ca5 1 0.0041 0.5218 0.1253 1
Ca Ca6 1 0.0043 0.0228 0.1254 1
Ca Ca7 1 0.2457 0.2728 0.1250 1
Ca Ca8 1 0.2462 0.7721 0.1258 1
Ca Ca9 1 0.2465 0.2717 0.6250 1
Ca Ca10 1 0.2538 0.2300 0.8751 1
Ca Ca11 1 0.2542 0.7275 0.3747 1
Ca Ca12 1 0.2543 0.2274 0.3750 1
Ca Ca13 1 0.4952 0.9774 0.3749 1
Ca Ca14 1 0.4956 0.4774 0.3749 1
Ca Ca15 1 0.4962 0.4774 0.8751 1
Ca Ca16 1 0.5045 0.0225 0.1255 1
Ca Ca17 1 0.5048 0.5224 0.1248 1
Ca Ca18 1 0.5049 0.0229 0.6245 1
Ca Ca19 1 0.5055 0.5218 0.6252 1
Ca Ca20 1 0.7441 0.7725 0.6244 1
Ca Ca21 1 0.7449 0.2724 0.6253 1
Ca Ca22 1 0.7449 0.7723 0.1256 1
Ca Ca23 1 0.7453 0.2727 0.1247 1
Ca Ca24 1 0.7545 0.2276 0.3750 1
Ca Ca25 1 0.7546 0.7267 0.8752 1
Ca Ca26 1 0.7547 0.7272 0.3748 1
Ca Ca27 1 0.7547 0.2283 0.8750 1
Ca Ca28 1 0.9945 0.4762 0.8752 1
Ca Ca29 1 0.9953 0.9797 0.8752 1
Ca Ca30 1 0.9957 0.4775 0.3748 1
Ca Ca31 1 0.9959 0.9775 0.3749 1
Mn Mn32 1 0.0002 0.2491 0.7505 1
Mn Mn33 1 0.0003 0.2487 0.4992 1
Mn Mn34 1 0.2500 0.0001 0.2503 1
Mn Mn35 1 0.2501 0.0009 0.4992 1
Mn Mn36 1 0.2502 0.4997 0.2498 1
Mn Mn37 1 0.2503 0.4992 0.0007 1
Mn Mn38 1 0.2508 0.4980 0.7510 1
Mn Mn39 1 0.2508 0.4985 0.4985 1
Mn Mn40 1 0.4999 0.2513 0.0007 1
Mn Mn41 1 0.5000 0.7498 0.2501 1
Mn Mn42 1 0.5001 0.2501 0.2501 1
Mn Mn43 1 0.5001 0.2513 0.7495 1
Mn Mn44 1 0.5003 0.2500 0.4997 1
Mn Mn45 1 0.5009 0.7492 0.0011 1
Mn Mn46 1 0.5014 0.7501 0.4992 1
Mn Mn47 1 0.5023 0.7495 0.7496 1
Mn Mn48 1 0.7485 0.5000 0.4993 1
Mn Mn49 1 0.7488 0.4999 0.7508 1
Mn Mn50 1 0.7499 0.0001 0.4998 1
Mn Mn51 1 0.7500 0.0000 0.2501 1
Mn Mn52 1 0.7500 0.4999 0.2499 1
Mn Mn53 1 0.7502 0.4998 0.0000 1
Mn Mn54 1 0.7512 0.0002 0.7495 1
Mn Mn55 1 0.7513 0.0000 0.0006 1
Mn Mn56 1 0.9987 0.7507 0.4987 1
Mn Mn57 1 0.9997 0.7500 0.2501 1
Mn Mn58 1 0.9997 0.2503 0.0005 1
Mn Mn59 1 0.9999 0.2499 0.2499 1
Cr Cr60 1 0.2487 0.0023 0.0021 1
Cr Cr61 1 0.2488 0.0032 0.7485 1
Cr Cr62 1 0.9972 0.7510 0.7503 1
Cr Cr63 1 0.9981 0.7499 0.0012 1
O O64 1 0.0291 0.7606 0.8755 1
O O65 1 0.0389 0.7603 0.3744 1
O O66 1 0.0390 0.2585 0.8755 1
O O67 1 0.0390 0.2592 0.3745 1
O O68 1 0.1015 0.8980 0.5186 1
O O69 1 0.1027 0.3961 0.0208 1
O O70 1 0.1030 0.8959 0.2292 1
O O71 1 0.1030 0.3960 0.2297 1
O O72 1 0.1041 0.8975 0.7325 1
O O73 1 0.1046 0.8956 0.0192 1
O O74 1 0.1072 0.3912 0.7331 1
O O75 1 0.1075 0.3912 0.5163 1
O O76 1 0.1415 0.6418 0.7343 1
O O77 1 0.1439 0.6433 0.5145 1
O O78 1 0.1447 0.6447 0.0212 1
O O79 1 0.1457 0.1466 0.7304 1
O O80 1 0.1458 0.1470 0.0200 1
O O81 1 0.1468 0.6460 0.2295 1
O O82 1 0.1468 0.1458 0.5204 1
O O83 1 0.1470 0.1461 0.2294 1
O O84 1 0.2107 0.0101 0.3747 1
O O85 1 0.2107 0.5034 0.8759 1
O O86 1 0.2114 0.5096 0.3741 1
O O87 1 0.2141 0.0088 0.8756 1
O O88 1 0.2877 0.4908 0.6247 1
O O89 1 0.2879 0.9907 0.1257 1
O O90 1 0.2883 0.9961 0.6242 1
O O91 1 0.2894 0.4899 0.1253 1
O O92 1 0.3530 0.3539 0.2704 1
O O93 1 0.3530 0.3541 0.9799 1
O O94 1 0.3531 0.8538 0.2702 1
O O95 1 0.3538 0.3541 0.7704 1
O O96 1 0.3538 0.3538 0.4794 1
O O97 1 0.3547 0.8552 0.4784 1
O O98 1 0.3562 0.8560 0.9862 1
O O99 1 0.3576 0.8576 0.7650 1
O O100 1 0.3916 0.1097 0.9833 1
O O101 1 0.3916 0.1104 0.7673 1
O O102 1 0.3967 0.6044 0.4801 1
O O103 1 0.3970 0.6040 0.2704 1
O O104 1 0.3971 0.1039 0.2702 1
O O105 1 0.3972 0.1044 0.4794 1
O O106 1 0.3979 0.6023 0.7679 1
O O107 1 0.3983 0.6018 0.9816 1
O O108 1 0.4609 0.2404 0.1255 1
O O109 1 0.4610 0.7396 0.1257 1
O O110 1 0.4612 0.2406 0.6245 1
O O111 1 0.4694 0.7394 0.6244 1
O O112 1 0.5387 0.7537 0.8751 1
O O113 1 0.5390 0.2589 0.8751 1
O O114 1 0.5394 0.2598 0.3749 1
O O115 1 0.5397 0.7597 0.3748 1
O O116 1 0.6023 0.3957 0.5196 1
O O117 1 0.6024 0.3956 0.7303 1
O O118 1 0.6030 0.3960 0.2297 1
O O119 1 0.6031 0.3959 0.0204 1
O O120 1 0.6031 0.8961 0.2297 1
O O121 1 0.6035 0.8964 0.5200 1
O O122 1 0.6052 0.8948 0.0217 1
O O123 1 0.6056 0.8952 0.7286 1
O O124 1 0.6464 0.1451 0.7301 1
O O125 1 0.6464 0.1451 0.0200 1
O O126 1 0.6470 0.1460 0.5203 1
O O127 1 0.6470 0.6460 0.2298 1
O O128 1 0.6470 0.1460 0.2296 1
O O129 1 0.6473 0.6461 0.5193 1
O O130 1 0.6479 0.6461 0.0206 1
O O131 1 0.6481 0.6462 0.7302 1
O O132 1 0.7103 0.5095 0.3748 1
O O133 1 0.7105 0.5096 0.8753 1
O O134 1 0.7106 0.0100 0.3750 1
O O135 1 0.7193 0.0105 0.8750 1
O O136 1 0.7806 0.4898 0.6248 1
O O137 1 0.7894 0.4901 0.1251 1
O O138 1 0.7896 0.9903 0.6249 1
O O139 1 0.7898 0.9901 0.1251 1
O O140 1 0.8523 0.8542 0.4795 1
O O141 1 0.8529 0.8540 0.2702 1
O O142 1 0.8531 0.3536 0.9797 1
O O143 1 0.8531 0.3539 0.2704 1
O O144 1 0.8535 0.8550 0.7701 1
O O145 1 0.8536 0.3541 0.7697 1
O O146 1 0.8537 0.3545 0.4801 1
O O147 1 0.8541 0.8548 0.9802 1
O O148 1 0.8943 0.6038 0.7708 1
O O149 1 0.8947 0.6052 0.4783 1
O O150 1 0.8966 0.6029 0.9805 1
O O151 1 0.8969 0.1039 0.4797 1
O O152 1 0.8969 0.6038 0.2703 1
O O153 1 0.8970 0.1038 0.2703 1
O O154 1 0.8979 0.1039 0.7697 1
O O155 1 0.8980 0.1039 0.9804 1
O O156 1 0.9606 0.2401 0.1252 1
O O157 1 0.9608 0.7404 0.1248 1
O O158 1 0.9613 0.2412 0.6248 1
O O159 1 0.9618 0.7456 0.6254 1
] | 0.24 | 0.06 | 0.1235 | 0.0626 |
MP | Na2TiSiO5 | data_[Na8Ti4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [9.2382]
_cell_length_b [4.8675]
_cell_length_c [9.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na2TiSiO5]
_chemical_formula_sum '[Na8 Ti4 Si4 O20]'
_cell_volume [448.0102]
_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 0.2513 0.0052 0.4962 1
Na Na1 2 0.0000 0.4059 0.9946 1
Na Na2 2 0.5000 0.0065 0.2466 1
Ti Ti3 2 0.0000 0.0263 0.7149 1
Ti Ti4 2 0.5000 0.4671 0.5011 1
Si Si5 4 0.2500 0.4956 0.7506 1
O O6 4 0.1475 0.2512 0.8160 1
O O7 4 0.1492 0.2595 0.1853 1
O O8 4 0.3525 0.3608 0.3660 1
O O9 4 0.3534 0.3533 0.6358 1
O O10 2 0.0000 0.1492 0.5529 1
O O11 2 0.5000 0.1782 0.0019 1
] | 3.208 | 0.003 | 0.5642 | 0.0058 |
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