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 | La2Si2O7 | data_[La8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8773]
_cell_length_b [6.9548]
_cell_length_c [12.6424]
_cell_angle_alpha [83.9771]
_cell_angle_beta [88.8961]
_cell_angle_gamma [88.5279]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2Si2O7]
_chemical_formula_sum '[La8 Si8 O28]'
_cell_volume [601.0685]
_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 2 0.0763 0.8333 0.1543 1
La La1 2 0.2434 0.1962 0.3579 1
La La2 2 0.3237 0.7605 0.8638 1
La La3 2 0.3713 0.3713 0.6383 1
Si Si4 2 0.1601 0.6885 0.4107 1
Si Si5 2 0.1624 0.3155 0.0920 1
Si Si6 2 0.2252 0.8926 0.6090 1
Si Si7 2 0.4256 0.2792 0.8976 1
O O8 2 0.0040 0.8270 0.9481 1
O O9 2 0.0266 0.3636 0.6553 1
O O10 2 0.0612 0.4924 0.1471 1
O O11 2 0.0717 0.9110 0.7087 1
O O12 2 0.0932 0.7824 0.5232 1
O O13 2 0.2910 0.1269 0.8427 1
O O14 2 0.2961 0.8424 0.3364 1
O O15 2 0.3011 0.3964 0.9874 1
O O16 2 0.3037 0.4987 0.4453 1
O O17 2 0.3052 0.0924 0.5474 1
O O18 2 0.3092 0.1765 0.1713 1
O O19 2 0.3768 0.8134 0.0476 1
O O20 2 0.4031 0.7487 0.6547 1
O O21 2 0.4684 0.4574 0.8057 1
] | 4.563 | 0.01 | 0.6503 | 0.0152 |
MP | ScCuSe2 | data_[Sc8Cu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2702]
_cell_length_b [7.7813]
_cell_length_c [12.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScCuSe2]
_chemical_formula_sum '[Sc8 Cu8 Se16]'
_cell_volume [669.6528]
_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
[
Sc Sc0 4 0.0052 0.5004 0.7611 1
Sc Sc1 4 0.4989 0.2421 0.4966 1
Cu Cu2 4 0.1653 0.2492 0.1414 1
Cu Cu3 4 0.3338 0.0008 0.6071 1
Se Se4 4 0.1665 0.2421 0.9514 1
Se Se5 4 0.1697 0.7447 0.4582 1
Se Se6 4 0.3287 0.5051 0.7916 1
Se Se7 4 0.3380 0.5019 0.2998 1
] | 0.807 | 0.002 | 0.2774 | 0.0042 |
MP | Ni5(TeO6)2 | data_[Ni10Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0801]
_cell_length_b [9.0412]
_cell_length_c [9.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ni5(TeO6)2]
_chemical_formula_sum '[Ni10 Te4 O24]'
_cell_volume [444.9974]
_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
[
Ni Ni0 4 0.2367 0.2352 0.7431 1
Ni Ni1 2 0.0000 0.4239 0.5000 1
Ni Ni2 2 0.0000 0.5785 0.0000 1
Ni Ni3 2 0.0000 0.9181 0.0000 1
Te Te4 2 0.0000 0.2501 0.0000 1
Te Te5 2 0.0000 0.7520 0.5000 1
O O6 4 0.0890 0.5925 0.3881 1
O O7 4 0.1128 0.0973 0.8855 1
O O8 4 0.1159 0.4003 0.8862 1
O O9 4 0.1231 0.7486 0.8893 1
O O10 4 0.1261 0.2828 0.3902 1
O O11 4 0.1480 0.8926 0.3834 1
] | 0.205 | 0.098 | 0.1101 | 0.0914 |
MP | BaCoSiO4 | data_[Ba6Co6Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.2290]
_cell_length_b [9.2290]
_cell_length_c [8.7889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [BaCoSiO4]
_chemical_formula_sum '[Ba6 Co6 Si6 O24]'
_cell_volume [648.3023]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2495 1
Ba Ba1 2 0.3333 0.6667 0.2818 1
Ba Ba2 2 0.3333 0.6667 0.7796 1
Co Co3 6 0.0113 0.3285 0.9672 1
Si Si4 6 0.0114 0.3404 0.5698 1
O O5 6 0.0690 0.3469 0.7491 1
O O6 6 0.0863 0.2358 0.4778 1
O O7 6 0.0952 0.5359 0.5109 1
O O8 6 0.1944 0.7604 0.0544 1
] | 3.102 | 0.017 | 0.5562 | 0.0232 |
MP | NaMnAsO4 | data_[Na4Mn4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9325]
_cell_length_b [6.4790]
_cell_length_c [5.2451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMnAsO4]
_chemical_formula_sum '[Na4 Mn4 As4 O16]'
_cell_volume [371.5216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.2187 0.7500 0.5061 1
As As2 4 0.1048 0.2500 0.5548 1
O O3 8 0.1779 0.0430 0.7022 1
O O4 4 0.0442 0.7500 0.3327 1
O O5 4 0.1122 0.2500 0.2284 1
] | 2.018 | 0.0 | 0.4571 | 0.0 |
MP | CaO | data_[Ca4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8393]
_cell_length_b [4.8393]
_cell_length_c [4.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca4 O4]'
_cell_volume [113.3283]
_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 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
] | 3.63 | 0.0 | 0.594 | 0.0 |
MP | Cu2HgI4 | data_[Cu8Hg4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [7.4207]
_cell_length_b [12.1493]
_cell_length_c [19.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Cu2HgI4]
_chemical_formula_sum '[Cu8 Hg4 I16]'
_cell_volume [1753.8154]
_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
[
Cu Cu0 4 0.0000 0.5000 0.0000 1
Cu Cu1 4 0.2500 0.2500 0.5000 1
Hg Hg2 4 0.2500 0.2500 0.0000 1
I I3 16 0.0158 0.3349 0.4030 1
] | 0.42 | 0.25 | 0.1826 | 0.1834 |
MP | NaCr(GeO3)2 | data_[Na4Cr4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1107]
_cell_length_b [8.9610]
_cell_length_c [5.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCr(GeO3)2]
_chemical_formula_sum '[Na4 Cr4 Ge8 O24]'
_cell_volume [479.3461]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3028 0.2500 1
Cr Cr1 4 0.0000 0.0891 0.7500 1
Ge Ge2 8 0.2101 0.4040 0.7740 1
O O3 8 0.1054 0.0824 0.1294 1
O O4 8 0.1371 0.4878 0.9934 1
O O5 8 0.1408 0.2269 0.6903 1
] | 2.847 | 0.0 | 0.5359 | 0.0 |
MP | K3I2Br | data_[K3I2Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9517]
_cell_length_b [4.9517]
_cell_length_c [12.2477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3I2Br]
_chemical_formula_sum '[K3 I2 Br1]'
_cell_volume [260.0710]
_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 0.1511 1
K K1 1 0.0000 0.0000 0.5000 1
I I2 2 0.3333 0.6667 0.6735 1
Br Br3 1 0.0000 0.0000 0.0000 1
] | 3.731 | 0.005 | 0.6007 | 0.0088 |
MP | InP3(HO5)2 | data_[In4P12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1516]
_cell_length_b [9.3254]
_cell_length_c [14.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InP3(HO5)2]
_chemical_formula_sum '[In4 P12 H8 O40]'
_cell_volume [1110.0629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0684 0.6051 0.2702 1
P P1 4 0.1606 0.5952 0.9153 1
P P2 4 0.2494 0.6024 0.7497 1
P P3 4 0.3601 0.0122 0.9753 1
H H4 4 0.2255 0.6560 0.0778 1
H H5 4 0.3636 0.5207 0.6572 1
O O6 4 0.0586 0.0410 0.3853 1
O O7 4 0.0645 0.7317 0.8735 1
O O8 4 0.1012 0.5112 0.6943 1
O O9 4 0.2189 0.7369 0.2231 1
O O10 4 0.2541 0.0338 0.8623 1
O O11 4 0.2623 0.5983 0.0339 1
O O12 4 0.2807 0.0041 0.0478 1
O O13 4 0.3001 0.5842 0.8731 1
O O14 4 0.3982 0.5495 0.7349 1
O O15 4 0.4874 0.6218 0.4898 1
] | 3.871 | 0.066 | 0.6097 | 0.0675 |
MP | BaAlSi4N5O3 | data_[Ba4Al4Si16N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.6685]
_cell_length_b [13.8308]
_cell_length_c [9.4567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaAlSi4N5O3]
_chemical_formula_sum '[Ba4 Al4 Si16 N20 O12]'
_cell_volume [741.4071]
_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 0.0252 0.0124 1
Al Al1 4 0.0000 0.4713 0.7425 1
Si Si2 8 0.2487 0.3278 0.2325 1
Si Si3 4 0.0000 0.2889 0.9540 1
Si Si4 4 0.0000 0.2984 0.5125 1
N N5 8 0.2489 0.2235 0.9011 1
N N6 4 0.0000 0.2007 0.6366 1
N N7 4 0.0000 0.2908 0.1397 1
N N8 4 0.0000 0.4086 0.5787 1
O O9 8 0.2477 0.4469 0.2518 1
O O10 4 0.0000 0.3995 0.8967 1
] | 3.216 | 0.037 | 0.5648 | 0.0429 |
MP | Fe4O3F5 | data_[Fe8O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.2081]
_cell_length_b [7.0598]
_cell_length_c [6.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Fe4O3F5]
_chemical_formula_sum '[Fe8 O6 F10]'
_cell_volume [284.3118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2401 0.0000 0.5105 1
Fe Fe1 2 0.0000 0.0000 0.0083 1
Fe Fe2 2 0.0000 0.5000 0.4750 1
O O3 2 0.0000 0.0000 0.3047 1
O O4 2 0.0000 0.0000 0.7090 1
O O5 2 0.0000 0.5000 0.1774 1
F F6 8 0.2414 0.2004 0.0032 1
F F7 2 0.0000 0.5000 0.7918 1
] | 1.498 | 0.09 | 0.3934 | 0.0857 |
MP | LiTi2(PO4)3 | data_[Li4Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.6544]
_cell_length_b [12.0298]
_cell_length_c [8.7052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li4 Ti8 P12 O48]'
_cell_volume [906.3128]
_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 0.0364 0.0698 0.2773 1
Ti Ti1 4 0.0003 0.3730 0.5361 1
Ti Ti2 4 0.0042 0.8608 0.4594 1
P P3 4 0.1454 0.1052 0.6059 1
P P4 4 0.1458 0.3971 0.8911 1
P P5 4 0.2112 0.7473 0.7503 1
O O6 4 0.0707 0.4776 0.0061 1
O O7 4 0.0755 0.0227 0.4869 1
O O8 4 0.0882 0.2769 0.9316 1
O O9 4 0.0907 0.0704 0.7704 1
O O10 4 0.0919 0.2220 0.5667 1
O O11 4 0.0983 0.4216 0.7249 1
O O12 4 0.1034 0.8274 0.6578 1
O O13 4 0.1072 0.6766 0.8525 1
O O14 4 0.1757 0.0942 0.1017 1
O O15 4 0.1782 0.4033 0.4075 1
O O16 4 0.1860 0.8252 0.3513 1
O O17 4 0.1878 0.6757 0.1474 1
] | 2.492 | 0.006 | 0.5048 | 0.0101 |
MP | NaNiF3 | data_[Na4Ni4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0543]
_cell_length_b [10.1971]
_cell_length_c [7.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNiF3]
_chemical_formula_sum '[Na4 Ni4 F12]'
_cell_volume [231.7966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2556 0.7500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.3728 0.0577 1
F F3 4 0.0000 0.0758 0.2500 1
] | 5.124 | 0.006 | 0.6793 | 0.0101 |
MP | Ba3Ta4TiO15 | data_[Ba6Ta8Ti2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.0185]
_cell_length_b [12.7600]
_cell_length_c [12.6845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ba3Ta4TiO15]
_chemical_formula_sum '[Ba6 Ta8 Ti2 O30]'
_cell_volume [650.4203]
_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 0.7050 0.2524 0.0056 1
Ba Ba1 2 0.7065 0.0833 0.3263 1
Ba Ba2 2 0.7085 0.4274 0.6715 1
Ta Ta3 2 0.1996 0.2487 0.4958 1
Ta Ta4 2 0.2068 0.4640 0.9260 1
Ta Ta5 2 0.2085 0.0397 0.0765 1
Ta Ta6 2 0.2094 0.1760 0.7859 1
Ti Ti7 2 0.2399 0.3297 0.2160 1
O O8 2 0.1875 0.2455 0.3425 1
O O9 2 0.1898 0.0945 0.4934 1
O O10 2 0.1906 0.2553 0.6557 1
O O11 2 0.1916 0.4060 0.5060 1
O O12 2 0.1946 0.3918 0.0673 1
O O13 2 0.1950 0.1785 0.1412 1
O O14 2 0.1978 0.1081 0.9317 1
O O15 2 0.1985 0.3175 0.8589 1
O O16 2 0.1987 0.4685 0.2830 1
O O17 2 0.2005 0.0338 0.7175 1
O O18 2 0.6805 0.3283 0.2068 1
O O19 2 0.6899 0.2507 0.4999 1
O O20 2 0.6971 0.0408 0.0777 1
O O21 2 0.6972 0.4560 0.9207 1
O O22 2 0.6975 0.1715 0.7941 1
] | 2.353 | 0.0 | 0.4917 | 0.0 |
MP | VBi2O5 | data_[V12Bi24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [16.5264]
_cell_length_b [15.3266]
_cell_length_c [5.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VBi2O5]
_chemical_formula_sum '[V12 Bi24 O60]'
_cell_volume [1385.5011]
_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
[
V V0 8 0.1671 0.2498 0.2500 1
V V1 4 0.0000 0.2663 0.7500 1
Bi Bi2 8 0.1625 0.4133 0.7500 1
Bi Bi3 8 0.1631 0.0779 0.7500 1
Bi Bi4 4 0.0000 0.0857 0.2500 1
Bi Bi5 4 0.0000 0.4020 0.2500 1
O O6 16 0.0832 0.3058 0.5014 1
O O7 8 0.0793 0.0000 0.0000 1
O O8 8 0.0905 0.5000 0.0000 1
O O9 8 0.1376 0.1438 0.2500 1
O O10 8 0.2419 0.0000 0.0000 1
O O11 8 0.2500 0.2500 0.0000 1
O O12 4 0.0000 0.1547 0.7500 1
] | 0.338 | 0.085 | 0.1573 | 0.082 |
MP | VO2F | data_[V4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0634]
_cell_length_b [5.1134]
_cell_length_c [8.4254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [VO2F]
_chemical_formula_sum '[V4 O8 F4]'
_cell_volume [218.1462]
_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 0.1305 0.6222 0.1310 1
O O1 4 0.0432 0.1602 0.5348 1
O O2 4 0.0798 0.8969 0.2550 1
F F3 4 0.1205 0.6254 0.6150 1
] | 1.624 | 0.039 | 0.4102 | 0.0447 |
MP | RbHgC3(SN)3 | data_[Rb2Hg2C6S6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3484]
_cell_length_b [4.2446]
_cell_length_c [11.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbHgC3(SN)3]
_chemical_formula_sum '[Rb2 Hg2 C6 S6 N6]'
_cell_volume [505.5231]
_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 0.2801 0.7500 0.4046 1
Hg Hg1 2 0.2776 0.2500 0.8539 1
C C2 2 0.0374 0.7500 0.6398 1
C C3 2 0.1990 0.2500 0.0894 1
C C4 2 0.4731 0.2500 0.7241 1
S S5 2 0.1062 0.2500 0.9333 1
S S6 2 0.1952 0.7500 0.6760 1
S S7 2 0.4903 0.7500 0.1218 1
N N8 2 0.0757 0.2500 0.3869 1
N N9 2 0.2567 0.2500 0.2015 1
N N10 2 0.4485 0.2500 0.6146 1
] | 1.942 | 0.135 | 0.4487 | 0.1166 |
MP | Na3NiBSO7 | data_[Na6Ni2B2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2755]
_cell_length_b [6.7548]
_cell_length_c [8.9712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3NiBSO7]
_chemical_formula_sum '[Na6 Ni2 B2 S2 O14]'
_cell_volume [319.5780]
_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 0.2592 0.5073 0.2406 1
Na Na1 2 0.2483 0.7500 0.9374 1
Ni Ni2 2 0.2672 0.2500 0.6643 1
B B3 2 0.2312 0.2500 0.9329 1
S S4 2 0.2182 0.7500 0.5797 1
O O5 4 0.2844 0.5731 0.6725 1
O O6 2 0.0225 0.2500 0.8321 1
O O7 2 0.0613 0.2500 0.4570 1
O O8 2 0.2075 0.2500 0.0836 1
O O9 2 0.3611 0.7500 0.4388 1
O O10 2 0.4644 0.2500 0.8613 1
] | 2.784 | 0.074 | 0.5306 | 0.0737 |
MP | V2P2O9 | data_[V16P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.6317]
_cell_length_b [9.7453]
_cell_length_c [16.9800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [V2P2O9]
_chemical_formula_sum '[V16 P16 O72]'
_cell_volume [1262.8597]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2124 0.0063 0.6782 1
V V1 4 0.2144 0.5008 0.4286 1
V V2 4 0.2153 0.9990 0.3703 1
V V3 4 0.2159 0.5010 0.1199 1
P P4 4 0.1952 0.7937 0.5197 1
P P5 4 0.2005 0.2983 0.2741 1
P P6 4 0.2043 0.2099 0.0189 1
P P7 4 0.2076 0.7072 0.7747 1
O O8 4 0.0002 0.0282 0.8646 1
O O9 4 0.0021 0.5154 0.6155 1
O O10 4 0.0035 0.9712 0.1828 1
O O11 4 0.0037 0.5123 0.9324 1
O O12 4 0.0040 0.6727 0.7743 1
O O13 4 0.0043 0.2102 0.9925 1
O O14 4 0.1973 0.1438 0.4517 1
O O15 4 0.2109 0.8684 0.9536 1
O O16 4 0.2109 0.8571 0.6003 1
O O17 4 0.2172 0.6466 0.2003 1
O O18 4 0.2180 0.1419 0.0984 1
O O19 4 0.2184 0.6516 0.3507 1
O O20 4 0.2249 0.8676 0.7740 1
O O21 4 0.2267 0.3605 0.8489 1
O O22 4 0.2268 0.3595 0.6989 1
O O23 4 0.2275 0.1388 0.2741 1
O O24 4 0.2447 0.3654 0.5248 1
O O25 4 0.2481 0.6390 0.0234 1
] | 1.728 | 0.029 | 0.4234 | 0.0354 |
MP | Cr3Co(PO4)4 | data_[Cr3Co1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [Pm]
_cell_length_a [4.7611]
_cell_length_b [5.7791]
_cell_length_c [9.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cr3Co(PO4)4]
_chemical_formula_sum '[Cr3 Co1 P4 O16]'
_cell_volume [273.0933]
_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
[
Cr Cr0 1 0.0255 0.5000 0.7296 1
Cr Cr1 1 0.4722 0.5000 0.2274 1
Cr Cr2 1 0.5264 0.0000 0.7706 1
Co Co3 1 0.9470 0.0000 0.2770 1
P P4 1 0.0822 0.0000 0.5911 1
P P5 1 0.4115 0.0000 0.0964 1
P P6 1 0.5852 0.5000 0.9079 1
P P7 1 0.9223 0.5000 0.4069 1
O O8 2 0.2332 0.2056 0.6707 1
O O9 2 0.2689 0.2080 0.1711 1
O O10 2 0.7339 0.2942 0.8283 1
O O11 2 0.7705 0.2947 0.3267 1
O O12 1 0.1664 0.0000 0.4433 1
O O13 1 0.2382 0.5000 0.3915 1
O O14 1 0.2679 0.5000 0.8905 1
O O15 1 0.3365 0.0000 0.9463 1
O O16 1 0.6741 0.5000 0.0545 1
O O17 1 0.7357 0.0000 0.1108 1
O O18 1 0.7654 0.0000 0.6094 1
O O19 1 0.8307 0.5000 0.5533 1
] | 0.699 | 0.044 | 0.2541 | 0.0492 |
MP | Li4MnCrO6 | data_[Li32Mn8Cr8O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0451]
_cell_length_b [8.6463]
_cell_length_c [19.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4MnCrO6]
_chemical_formula_sum '[Li32 Mn8 Cr8 O48]'
_cell_volume [837.4890]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1168 0.7139 0.8753 1
Li Li1 4 0.1226 0.2133 0.3754 1
Li Li2 4 0.1247 0.3750 0.8750 1
Li Li3 4 0.1258 0.8753 0.3752 1
Li Li4 4 0.1266 0.5352 0.3750 1
Li Li5 4 0.1334 0.0361 0.8747 1
Li Li6 4 0.2496 0.3775 0.2501 1
Li Li7 2 0.0000 0.3766 0.5000 1
Li Li8 2 0.0000 0.8723 0.0000 1
Mn Mn9 4 0.2499 0.7075 0.2501 1
Mn Mn10 2 0.0000 0.5424 0.0000 1
Mn Mn11 2 0.0000 0.7075 0.5000 1
Cr Cr12 4 0.2495 0.0459 0.2500 1
Cr Cr13 2 0.0000 0.0453 0.5000 1
Cr Cr14 2 0.0000 0.2040 0.0000 1
O O15 4 0.0512 0.6940 0.6943 1
O O16 4 0.0512 0.1943 0.1942 1
O O17 4 0.0569 0.5541 0.1934 1
O O18 4 0.0570 0.0543 0.6932 1
O O19 4 0.0894 0.3745 0.6930 1
O O20 4 0.0900 0.8750 0.1931 1
O O21 4 0.1605 0.3752 0.0569 1
O O22 4 0.1606 0.8746 0.5570 1
O O23 4 0.1931 0.6959 0.0566 1
O O24 4 0.1935 0.5540 0.5566 1
O O25 4 0.1987 0.0559 0.0558 1
O O26 4 0.1991 0.1944 0.5557 1
] | 0.984 | 0.038 | 0.312 | 0.0438 |
MP | Ba10MgMn3V8(Cl3O7)4 | data_[Ba10Mg1Mn3V8Cl12O28]
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
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [13.5782]
_cell_length_b [5.8298]
_cell_length_c [16.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Ba10MgMn3V8(Cl3O7)4]
_chemical_formula_sum '[Ba10 Mg1 Mn3 V8 Cl12 O28]'
_cell_volume [1164.8942]
_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 0.2638 0.2524 0.4557 1
Ba Ba1 2 0.2641 0.7476 0.9557 1
Ba Ba2 2 0.2710 0.7485 0.2278 1
Ba Ba3 2 0.2712 0.2515 0.7280 1
Ba Ba4 1 0.0000 0.2540 0.0000 1
Ba Ba5 1 0.0000 0.7460 0.5000 1
Mg Mg6 1 0.5000 0.2500 0.0000 1
Mn Mn7 2 0.0000 0.0000 0.7500 1
Mn Mn8 1 0.5000 0.7496 0.5000 1
V V9 2 0.2939 0.7493 0.5992 1
V V10 2 0.2948 0.2507 0.0985 1
V V11 2 0.4507 0.2480 0.3441 1
V V12 2 0.4508 0.7522 0.8450 1
Cl Cl13 2 0.0019 0.2316 0.6136 1
Cl Cl14 2 0.0019 0.7684 0.1136 1
Cl Cl15 2 0.1450 0.2444 0.8618 1
Cl Cl16 2 0.1450 0.7556 0.3617 1
Cl Cl17 2 0.1484 0.2434 0.2367 1
Cl Cl18 2 0.1484 0.7566 0.7367 1
O O19 2 0.2090 0.5157 0.5720 1
O O20 2 0.2095 0.4836 0.0720 1
O O21 2 0.2112 0.9849 0.5726 1
O O22 2 0.2117 0.0157 0.0726 1
O O23 2 0.3671 0.7466 0.5338 1
O O24 2 0.3692 0.2533 0.0340 1
O O25 2 0.3758 0.2518 0.2214 1
O O26 2 0.3760 0.7483 0.7221 1
O O27 2 0.4130 0.4863 0.3898 1
O O28 2 0.4142 0.0073 0.3890 1
O O29 2 0.4146 0.5123 0.8912 1
O O30 2 0.4158 0.2499 0.6315 1
O O31 2 0.4159 0.9943 0.8906 1
O O32 2 0.4160 0.7501 0.1317 1
] | 2.443 | 0.006 | 0.5003 | 0.0101 |
MP | Ca2Fe2Si5HO15 | data_[Ca4Fe4Si10H2O30]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7903]
_cell_length_b [7.5889]
_cell_length_c [11.7680]
_cell_angle_alpha [104.4076]
_cell_angle_beta [91.8193]
_cell_angle_gamma [94.0220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2Fe2Si5HO15]
_chemical_formula_sum '[Ca4 Fe4 Si10 H2 O30]'
_cell_volume [585.1321]
_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 0.1403 0.7808 0.9417 1
Ca Ca1 2 0.2992 0.2379 0.5224 1
Fe Fe2 2 0.0604 0.5943 0.6445 1
Fe Fe3 2 0.1856 0.0461 0.2354 1
Si Si4 2 0.1074 0.3257 0.8360 1
Si Si5 2 0.2110 0.8057 0.4459 1
Si Si6 2 0.3092 0.9877 0.7146 1
Si Si7 2 0.3414 0.2855 0.0538 1
Si Si8 2 0.4250 0.4603 0.3144 1
H H9 2 0.4778 0.8857 0.0949 1
O O10 2 0.0271 0.6789 0.4757 1
O O11 2 0.0611 0.5097 0.7996 1
O O12 2 0.0814 0.8051 0.1418 1
O O13 2 0.1241 0.8719 0.7558 1
O O14 2 0.1619 0.9682 0.3847 1
O O15 2 0.1835 0.1292 0.0808 1
O O16 2 0.2279 0.3914 0.9675 1
O O17 2 0.2482 0.3161 0.3399 1
O O18 2 0.2489 0.2030 0.7364 1
O O19 2 0.3376 0.9260 0.5699 1
O O20 2 0.3631 0.5461 0.6212 1
O O21 2 0.3734 0.6764 0.3726 1
O O22 2 0.4331 0.4333 0.1720 1
O O23 2 0.4648 0.8032 0.0111 1
O O24 2 0.4796 0.0174 0.2186 1
] | 1.882 | 0.006 | 0.4418 | 0.0101 |
MP | Ca4Ti3AlSi4O19F | data_[Ca8Ti6Al2Si8O38F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4760]
_cell_length_b [7.1110]
_cell_length_c [19.9914]
_cell_angle_alpha [89.2560]
_cell_angle_beta [83.7368]
_cell_angle_gamma [75.5881]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4Ti3AlSi4O19F]
_chemical_formula_sum '[Ca8 Ti6 Al2 Si8 O38 F2]'
_cell_volume [749.3915]
_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 0.0891 0.8307 0.9172 1
Ca Ca1 2 0.1608 0.9180 0.3352 1
Ca Ca2 2 0.3381 0.5819 0.1694 1
Ca Ca3 2 0.4196 0.6653 0.5818 1
Ti Ti4 2 0.2501 0.7502 0.7484 1
Ti Ti5 2 0.2517 0.2494 0.7474 1
Ti Ti6 1 0.5000 0.0000 0.0000 1
Ti Ti7 1 0.5000 0.5000 0.0000 1
Al Al8 1 0.0000 0.0000 0.5000 1
Al Al9 1 0.0000 0.5000 0.5000 1
Si Si10 2 0.1014 0.3292 0.9192 1
Si Si11 2 0.1440 0.4235 0.3338 1
Si Si12 2 0.3505 0.0806 0.1715 1
Si Si13 2 0.3973 0.1688 0.5753 1
O O14 2 0.0632 0.7096 0.6685 1
O O15 2 0.0643 0.2246 0.1888 1
O O16 2 0.0910 0.6080 0.2816 1
O O17 2 0.0940 0.2466 0.8430 1
O O18 2 0.1501 0.5009 0.4106 1
O O19 2 0.1581 0.1446 0.9713 1
O O20 2 0.1617 0.0148 0.7311 1
O O21 2 0.1849 0.5278 0.0631 1
O O22 2 0.1878 0.0357 0.5734 1
O O23 2 0.3077 0.9617 0.4419 1
O O24 2 0.3099 0.4615 0.9209 1
O O25 2 0.3277 0.3612 0.5262 1
O O26 2 0.3383 0.4802 0.7651 1
O O27 2 0.3441 0.9978 0.0953 1
O O28 2 0.4027 0.2478 0.6527 1
O O29 2 0.4071 0.8964 0.2235 1
O O30 2 0.4121 0.7676 0.9828 1
O O31 2 0.4313 0.2812 0.3153 1
O O32 2 0.4414 0.7866 0.8270 1
F F33 2 0.0812 0.7335 0.5179 1
] | 2.976 | 0.009 | 0.5463 | 0.014 |
MP | Ba4SnN4 | data_[Ba8Sn2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8708]
_cell_length_b [7.0413]
_cell_length_c [9.8718]
_cell_angle_alpha [72.2177]
_cell_angle_beta [80.3932]
_cell_angle_gamma [66.7975]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba4SnN4]
_chemical_formula_sum '[Ba8 Sn2 N8]'
_cell_volume [417.3967]
_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 0.2158 0.9647 0.6162 1
Ba Ba1 2 0.2254 0.4307 0.8415 1
Ba Ba2 2 0.2564 0.7726 0.0348 1
Ba Ba3 2 0.2819 0.4918 0.4396 1
Sn Sn4 2 0.2741 0.1562 0.2434 1
N N5 2 0.0237 0.3142 0.3848 1
N N6 2 0.0839 0.1858 0.0810 1
N N7 2 0.4526 0.8379 0.3647 1
N N8 2 0.4754 0.3417 0.1830 1
] | 0.652 | 0.19 | 0.2432 | 0.1503 |
MP | Sr(ZnN)2 | data_[Sr6Zn12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4012]
_cell_length_b [10.4060]
_cell_length_c [6.3244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr(ZnN)2]
_chemical_formula_sum '[Sr6 Zn12 N12]'
_cell_volume [421.2738]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3247 0.5000 1
Sr Sr1 2 0.0000 0.5000 0.0000 1
Zn Zn2 8 0.1425 0.1624 0.8621 1
Zn Zn3 4 0.1314 0.0000 0.3507 1
N N4 8 0.1948 0.1674 0.1969 1
N N5 4 0.2386 0.0000 0.6783 1
] | 0.422 | 0.068 | 0.1831 | 0.069 |
MP | Mg30CrSnO32 | data_[Mg30Cr1Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5877]
_cell_length_b [8.5877]
_cell_length_c [8.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CrSnO32]
_chemical_formula_sum '[Mg30 Cr1 Sn1 O32]'
_cell_volume [638.4402]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2542 0.2545 1
Mg Mg1 8 0.2508 0.5000 0.2520 1
Mg Mg2 4 0.2504 0.2504 0.5000 1
Mg Mg3 4 0.2533 0.2533 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cr Cr8 1 0.5000 0.5000 0.0000 1
Sn Sn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2495 0.2495 0.2488 1
O O11 4 0.0000 0.2529 0.5000 1
O O12 4 0.0000 0.2702 0.0000 1
O O13 4 0.0000 0.5000 0.2528 1
O O14 4 0.2482 0.5000 0.5000 1
O O15 4 0.2519 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2701 1
O O17 2 0.5000 0.5000 0.2648 1
] | 1.939 | 0.068 | 0.4483 | 0.069 |
MP | CaSO6 | data_[Ca4S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6986]
_cell_length_b [17.5233]
_cell_length_c [6.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSO6]
_chemical_formula_sum '[Ca4 S4 O24]'
_cell_volume [566.1512]
_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 0.2486 0.6902 0.5049 1
S S1 4 0.2516 0.1737 0.4952 1
O O2 4 0.0015 0.2235 0.4190 1
O O3 4 0.0562 0.5229 0.5819 1
O O4 4 0.1811 0.1287 0.2845 1
O O5 4 0.3226 0.1281 0.7051 1
O O6 4 0.4442 0.5233 0.4189 1
O O7 4 0.4987 0.7239 0.9280 1
] | 1.794 | 0.314 | 0.4314 | 0.2156 |
MP | Ca2Nb2O7 | data_[Ca16Nb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5834]
_cell_length_b [10.5834]
_cell_length_c [10.5834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca2Nb2O7]
_chemical_formula_sum '[Ca16 Nb16 O56]'
_cell_volume [1185.4366]
_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 16 0.1250 0.1250 0.6250 1
Nb Nb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.1926 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.44 | 0.041 | 0.3853 | 0.0465 |
MP | Li11Fe5(OF11)2 | data_[Li11Fe5O2F22]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1620]
_cell_length_b [8.7657]
_cell_length_c [9.5635]
_cell_angle_alpha [90.4009]
_cell_angle_beta [90.5959]
_cell_angle_gamma [90.4290]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li11Fe5(OF11)2]
_chemical_formula_sum '[Li11 Fe5 O2 F22]'
_cell_volume [432.6847]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1880 0.1552 0.1370 1
Li Li1 1 0.1948 0.8522 0.9385 1
Li Li2 1 0.2014 0.8514 0.3547 1
Li Li3 1 0.2867 0.3481 0.4355 1
Li Li4 1 0.3115 0.6660 0.6327 1
Li Li5 1 0.3129 0.3589 0.8617 1
Li Li6 1 0.6850 0.3354 0.1442 1
Li Li7 1 0.6879 0.6569 0.3602 1
Li Li8 1 0.6924 0.6537 0.9396 1
Li Li9 1 0.7931 0.1422 0.4415 1
Li Li10 1 0.8168 0.8405 0.6347 1
Fe Fe11 1 0.1802 0.5201 0.1355 1
Fe Fe12 1 0.3337 0.0150 0.6330 1
Fe Fe13 1 0.7073 0.9733 0.1368 1
Fe Fe14 1 0.8144 0.4846 0.6337 1
Fe Fe15 1 0.8155 0.1365 0.8635 1
O O16 1 0.6422 0.0106 0.7380 1
O O17 1 0.9742 0.0167 0.0051 1
F F18 1 0.0206 0.9868 0.5093 1
F F19 1 0.0222 0.3434 0.0132 1
F F20 1 0.0375 0.6653 0.0066 1
F F21 1 0.1338 0.5001 0.7384 1
F F22 1 0.1520 0.1727 0.7602 1
F F23 1 0.1595 0.8450 0.7386 1
F F24 1 0.3364 0.3453 0.2379 1
F F25 1 0.3472 0.6614 0.2613 1
F F26 1 0.3824 0.9987 0.2364 1
F F27 1 0.4471 0.1693 0.5008 1
F F28 1 0.4702 0.8379 0.5137 1
F F29 1 0.4820 0.4914 0.0128 1
F F30 1 0.5054 0.5075 0.5137 1
F F31 1 0.5313 0.8294 0.0119 1
F F32 1 0.5336 0.1695 0.0106 1
F F33 1 0.6550 0.6525 0.7419 1
F F34 1 0.6672 0.3366 0.7706 1
F F35 1 0.8437 0.1561 0.2461 1
F F36 1 0.8579 0.8300 0.2640 1
F F37 1 0.8686 0.5005 0.2425 1
F F38 1 0.9472 0.3298 0.5116 1
F F39 1 0.9618 0.6537 0.5201 1
] | 2.319 | 0.034 | 0.4883 | 0.0402 |
MP | Ba6Y2Fe4O15 | data_[Ba12Y4Fe8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1676]
_cell_length_b [6.0721]
_cell_length_c [18.7046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Y2Fe4O15]
_chemical_formula_sum '[Ba12 Y4 Fe8 O30]'
_cell_volume [927.4764]
_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 0.0259 0.2491 0.0888 1
Ba Ba1 4 0.4990 0.2501 0.0775 1
Ba Ba2 2 0.0000 0.2784 0.7500 1
Ba Ba3 2 0.5000 0.3272 0.7500 1
Y Y4 4 0.2464 0.2519 0.9092 1
Fe Fe5 4 0.2304 0.2256 0.2656 1
Fe Fe6 4 0.2456 0.2537 0.5596 1
O O7 4 0.0425 0.2349 0.6090 1
O O8 4 0.2310 0.0132 0.4927 1
O O9 4 0.2346 0.4887 0.0016 1
O O10 4 0.2514 0.4460 0.3379 1
O O11 4 0.2761 0.0530 0.8068 1
O O12 4 0.3069 0.3371 0.1800 1
O O13 4 0.4714 0.2450 0.5895 1
O O14 2 0.0000 0.2012 0.2500 1
] | 2.465 | 0.0 | 0.5023 | 0.0 |
MP | B11H11C4SI10NF | data_[B44H44C16S4I40N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5719]
_cell_length_b [17.4996]
_cell_length_c [20.7398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B11H11C4SI10NF]
_chemical_formula_sum '[B44 H44 C16 S4 I40 N4 F4]'
_cell_volume [3402.6540]
_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 0.1804 0.1825 0.0277 1
B B1 4 0.2235 0.2183 0.5241 1
B B2 4 0.2280 0.2159 0.9598 1
B B3 4 0.2872 0.2341 0.1105 1
B B4 4 0.3330 0.1392 0.1009 1
B B5 4 0.3668 0.2152 0.5003 1
B B6 4 0.4038 0.2029 0.5934 1
B B7 4 0.4085 0.1880 0.9895 1
B B8 4 0.4703 0.2090 0.1406 1
B B9 4 0.4744 0.1415 0.0769 1
B B10 4 0.4815 0.7384 0.4282 1
H H11 4 0.0595 0.5820 0.7919 1
H H12 4 0.0618 0.5019 0.3258 1
H H13 4 0.0655 0.0786 0.2163 1
H H14 4 0.0759 0.5531 0.8790 1
H H15 4 0.1214 0.5989 0.3260 1
H H16 4 0.1836 0.0301 0.9828 1
H H17 4 0.1909 0.5116 0.8469 1
H H18 4 0.2095 0.0597 0.7718 1
H H19 4 0.2136 0.0284 0.6898 1
H H20 4 0.2953 0.5293 0.2702 1
H H21 4 0.3359 0.0257 0.9763 1
C C22 4 0.0398 0.5558 0.2956 1
C C23 4 0.0839 0.5347 0.8304 1
C C24 4 0.2076 0.0102 0.7390 1
C C25 4 0.2974 0.1298 0.0088 1
S S26 4 0.0433 0.5412 0.2105 1
I I27 4 0.0327 0.6414 0.5029 1
I I28 4 0.0602 0.1304 0.4926 1
I I29 4 0.0719 0.2124 0.8465 1
I I30 4 0.2085 0.2410 0.6882 1
I I31 4 0.2619 0.7345 0.9011 1
I I32 4 0.3164 0.0389 0.1572 1
I I33 4 0.3749 0.7032 0.2453 1
I I34 4 0.3972 0.1254 0.4368 1
I I35 4 0.4732 0.0936 0.6482 1
I I36 4 0.4881 0.1468 0.9169 1
N N37 4 0.2531 0.0599 0.9710 1
F F38 4 0.4337 0.5811 0.4074 1
] | 2.213 | 0.051 | 0.4777 | 0.0552 |
MP | BaLiSb | data_[Ba2Li2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9423]
_cell_length_b [4.9423]
_cell_length_c [9.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaLiSb]
_chemical_formula_sum '[Ba2 Li2 Sb2]'
_cell_volume [194.6271]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.2500 1
Sb Sb2 2 0.3333 0.6667 0.7500 1
] | 0.695 | 0.0 | 0.2531 | 0.0 |
MP | LaSmO3 | data_[La4Sm4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.2145]
_cell_length_b [6.0302]
_cell_length_c [8.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LaSmO3]
_chemical_formula_sum '[La4 Sm4 O12]'
_cell_volume [327.2244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0417 0.4918 0.5165 1
Sm Sm1 4 0.0059 1.0000 0.2600 1
O O2 4 0.0756 0.1369 0.0067 1
O O3 4 0.1618 0.6673 0.8169 1
O O4 4 0.2022 0.6919 0.1761 1
] | 4.288 | 0.068 | 0.6349 | 0.069 |
MP | K7TaAs4 | data_[K14Ta2As8]
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
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.3712]
_cell_length_b [9.2486]
_cell_length_c [8.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K7TaAs4]
_chemical_formula_sum '[K14 Ta2 As8]'
_cell_volume [807.5157]
_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 0.2116 0.5341 0.3720 1
K K1 4 0.2172 0.1664 0.2095 1
K K2 2 0.0000 0.0343 0.8776 1
K K3 2 0.0000 0.3386 0.6618 1
K K4 2 0.0000 0.8917 0.3906 1
Ta Ta5 2 0.0000 0.6731 0.9987 1
As As6 4 0.2015 0.8062 0.0938 1
As As7 2 0.0000 0.4098 0.0779 1
As As8 2 0.0000 0.6821 0.7011 1
] | 1.041 | 0.0 | 0.3222 | 0.0 |
MP | Mg2Mo3O8 | data_[Mg4Mo6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.2796]
_cell_length_b [6.2796]
_cell_length_c [9.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Mg2Mo3O8]
_chemical_formula_sum '[Mg4 Mo6 O16]'
_cell_volume [324.1298]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3333 0.6667 0.0855 1
Mg Mg1 2 0.3333 0.6667 0.4739 1
Mo Mo2 6 0.1642 0.8358 0.7575 1
O O3 6 0.0380 0.5190 0.6309 1
O O4 6 0.1699 0.8301 0.3532 1
O O5 2 0.0000 0.0000 0.1432 1
O O6 2 0.3333 0.6667 0.8767 1
] | 0.002 | 0.046 | 0.0029 | 0.0509 |
MP | MnGeO3 | data_[Mn16Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5685]
_cell_length_b [19.5804]
_cell_length_c [9.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MnGeO3]
_chemical_formula_sum '[Mn16 Ge16 O48]'
_cell_volume [1024.2652]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1407 0.6236 0.3460 1
Mn Mn1 8 0.1493 0.6226 0.9816 1
Ge Ge2 8 0.0343 0.2296 0.8433 1
Ge Ge3 8 0.2020 0.5269 0.6621 1
O O4 8 0.0235 0.1807 0.3405 1
O O5 8 0.0454 0.1900 0.0090 1
O O6 8 0.1094 0.0547 0.8117 1
O O7 8 0.1787 0.0684 0.5150 1
O O8 8 0.1844 0.6942 0.7762 1
O O9 8 0.1959 0.0632 0.1595 1
] | 1.308 | 0.015 | 0.3659 | 0.021 |
MP | Cs4In2S5 | data_[Cs8In4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0649]
_cell_length_b [9.9160]
_cell_length_c [11.3248]
_cell_angle_alpha [72.3578]
_cell_angle_beta [70.3159]
_cell_angle_gamma [83.9767]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs4In2S5]
_chemical_formula_sum '[Cs8 In4 S10]'
_cell_volume [812.6387]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1193 0.1811 0.9051 1
Cs Cs1 2 0.2315 0.5271 0.3399 1
Cs Cs2 2 0.4530 0.8118 0.4581 1
Cs Cs3 2 0.4973 0.2121 0.0886 1
In In4 2 0.0333 0.0072 0.3417 1
In In5 2 0.1161 0.5883 0.8344 1
S S6 2 0.1649 0.1468 0.4419 1
S S7 2 0.1761 0.8512 0.7726 1
S S8 2 0.2007 0.4855 0.0437 1
S S9 2 0.2507 0.8975 0.1888 1
S S10 2 0.2745 0.4845 0.6590 1
] | 2.18 | 0.0 | 0.4744 | 0.0 |
MP | OF2 | data_[O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0314]
_cell_length_b [3.0192]
_cell_length_c [5.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [OF2]
_chemical_formula_sum '[O4 F8]'
_cell_volume [162.8056]
_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
[
O O0 4 0.1177 0.7500 0.4103 1
F F1 4 0.0542 0.7500 0.1908 1
F F2 4 0.2265 0.2500 0.8699 1
] | 2.124 | 0.0 | 0.4685 | 0.0 |
MP | Cs3U2PO10 | data_[Cs12U8P4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7796]
_cell_length_b [8.2812]
_cell_length_c [12.5974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3U2PO10]
_chemical_formula_sum '[Cs12 U8 P4 O40]'
_cell_volume [1308.8984]
_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 0.1996 0.2860 0.3168 1
Cs Cs1 4 0.0000 0.5000 0.0000 1
U U2 4 0.0000 0.0000 0.0000 1
U U3 4 0.2500 0.2500 0.0000 1
P P4 4 0.0000 0.2323 0.7500 1
O O5 8 0.0417 0.8728 0.1756 1
O O6 8 0.0690 0.1689 0.4577 1
O O7 8 0.0944 0.6600 0.3329 1
O O8 8 0.1470 0.1380 0.0681 1
O O9 8 0.2400 0.4437 0.0721 1
] | 2.15 | 0.0 | 0.4712 | 0.0 |
MP | Li4Mn(OF)2 | data_[Li16Mn4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.2729]
_cell_length_b [7.1084]
_cell_length_c [6.6904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4Mn(OF)2]
_chemical_formula_sum '[Li16 Mn4 O8 F8]'
_cell_volume [393.4428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1577 0.2624 0.2500 1
Li Li1 8 0.1677 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.3756 0.7500 1
O O3 8 0.2230 0.4754 0.7500 1
F F4 8 0.0000 0.2015 0.0280 1
] | 2.966 | 0.102 | 0.5455 | 0.0943 |
MP | As3Pb5ClO9 | data_[As6Pb10Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
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 [10.5967]
_cell_length_b [10.5967]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [As3Pb5ClO9]
_chemical_formula_sum '[As6 Pb10 Cl2 O18]'
_cell_volume [690.9282]
_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
[
As As0 6 0.0150 0.4147 0.7500 1
Pb Pb1 6 0.0423 0.7746 0.7500 1
Pb Pb2 4 0.3333 0.6667 0.9884 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0943 0.3704 0.5579 1
O O5 6 0.1493 0.6126 0.7500 1
] | 2.64 | 0.0 | 0.5182 | 0.0 |
MP | Ca3Ga2(SnO4)3 | data_[Ca24Ga16Sn24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.9228]
_cell_length_b [12.9228]
_cell_length_c [12.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Ga2(SnO4)3]
_chemical_formula_sum '[Ca24 Ga16 Sn24 O96]'
_cell_volume [2158.0986]
_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 24 0.0000 0.2500 0.1250 1
Ga Ga1 16 0.0000 0.0000 0.0000 1
Sn Sn2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0249 0.0510 0.6462 1
] | 2.632 | 0.113 | 0.5175 | 0.1019 |
MP | Ce2(Ga3Ir)3 | data_[Ce8Ga36Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.3069]
_cell_length_b [7.7117]
_cell_length_c [9.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce2(Ga3Ir)3]
_chemical_formula_sum '[Ce8 Ga36 Ir12]'
_cell_volume [974.1212]
_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 8 0.1645 0.1673 0.7500 1
Ga Ga1 16 0.1666 0.1676 0.0792 1
Ga Ga2 8 0.0000 0.3338 0.5642 1
Ga Ga3 8 0.1025 0.4416 0.2500 1
Ga Ga4 4 0.0000 0.1290 0.2500 1
Ir Ir5 8 0.1716 0.5000 0.0000 1
Ir Ir6 4 0.0000 0.0000 0.0000 1
] | 0.008 | 0.0 | 0.0088 | 0.0 |
MP | Zn(CrSe2)2 | data_[Zn8Cr16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6045]
_cell_length_b [10.6045]
_cell_length_c [10.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(CrSe2)2]
_chemical_formula_sum '[Zn8 Cr16 Se32]'
_cell_volume [1192.5247]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
Se Se2 32 0.1145 0.1145 0.3855 1
] | 0.039 | 0.0 | 0.031 | 0.0 |
MP | H10C5S2N2(O2F3)2 | data_[H40C20S8N8O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
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 [7.7403]
_cell_length_b [14.4855]
_cell_length_c [12.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C5S2N2(O2F3)2]
_chemical_formula_sum '[H40 C20 S8 N8 O16 F24]'
_cell_volume [1368.6797]
_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
[
H H0 4 0.0810 0.1572 0.5941 1
H H1 4 0.1039 0.1820 0.4159 1
H H2 4 0.1456 0.2258 0.0766 1
H H3 4 0.1788 0.0327 0.4950 1
H H4 4 0.3015 0.0615 0.3985 1
H H5 4 0.3069 0.1909 0.9469 1
H H6 4 0.3126 0.1932 0.6500 1
H H7 4 0.3698 0.2181 0.3689 1
H H8 4 0.4102 0.0687 0.5437 1
H H9 4 0.4888 0.2317 0.5120 1
C C10 4 0.1884 0.2018 0.5827 1
C C11 4 0.2278 0.5486 0.3198 1
C C12 4 0.2537 0.6354 0.6376 1
C C13 4 0.2829 0.0770 0.4788 1
C C14 4 0.3583 0.2385 0.4495 1
S S15 4 0.2027 0.6997 0.7533 1
S S16 4 0.3007 0.6178 0.2154 1
N N17 4 0.2249 0.1755 0.4775 1
N N18 4 0.3422 0.7167 0.2721 1
O O19 4 0.0133 0.7242 0.7113 1
O O20 4 0.1463 0.6128 0.1184 1
O O21 4 0.2553 0.6379 0.8457 1
O O22 4 0.4671 0.5760 0.2108 1
F F23 4 0.0764 0.5853 0.3360 1
F F24 4 0.1525 0.5580 0.6139 1
F F25 4 0.1917 0.0393 0.7836 1
F F26 4 0.2157 0.6897 0.5469 1
F F27 4 0.3575 0.5464 0.4166 1
F F28 4 0.4297 0.6117 0.6636 1
] | 5.895 | 0.347 | 0.7146 | 0.2311 |
MP | MoS2 | data_[Mo2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1903]
_cell_length_b [3.1903]
_cell_length_c [24.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo2 S4]'
_cell_volume [219.2961]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.8505 1
S S1 2 0.3333 0.6667 0.2124 1
S S2 2 0.3333 0.6667 0.0866 1
] | 1.554 | 0.007 | 0.401 | 0.0115 |
MP | Li7Mn5O12 | data_[Li14Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1531]
_cell_length_b [8.8103]
_cell_length_c [9.6679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7Mn5O12]
_chemical_formula_sum '[Li14 Mn10 O24]'
_cell_volume [432.5203]
_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 0.2369 0.9154 0.7344 1
Li Li1 4 0.2380 0.5866 0.7355 1
Li Li2 2 0.0000 0.0789 0.5000 1
Li Li3 2 0.0000 0.2559 0.0000 1
Li Li4 2 0.0000 0.7427 0.5000 1
Mn Mn5 4 0.2483 0.2437 0.7401 1
Mn Mn6 2 0.0000 0.4194 0.5000 1
Mn Mn7 2 0.0000 0.5854 0.0000 1
Mn Mn8 2 0.0000 0.9269 0.0000 1
O O9 4 0.0921 0.7480 0.8736 1
O O10 4 0.0938 0.2560 0.3693 1
O O11 4 0.1231 0.5728 0.3831 1
O O12 4 0.1495 0.4295 0.8926 1
O O13 4 0.1550 0.0894 0.8787 1
O O14 4 0.1553 0.9041 0.3772 1
] | 0.729 | 0.022 | 0.2607 | 0.0285 |
MP | Li8ScFe7(SiO3)16 | data_[Li8Sc1Fe7Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3428]
_cell_length_b [9.5428]
_cell_length_c [13.2218]
_cell_angle_alpha [102.8246]
_cell_angle_beta [95.4194]
_cell_angle_gamma [102.2710]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8ScFe7(SiO3)16]
_chemical_formula_sum '[Li8 Sc1 Fe7 Si16 O48]'
_cell_volume [872.9096]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2470 0.9958 0.8739 1
Li Li1 1 0.2479 0.5035 0.1286 1
Li Li2 1 0.2498 0.5000 0.6249 1
Li Li3 1 0.2507 0.9998 0.3746 1
Li Li4 1 0.7486 0.0005 0.6254 1
Li Li5 1 0.7494 0.0007 0.1258 1
Li Li6 1 0.7502 0.4997 0.3749 1
Li Li7 1 0.7543 0.5026 0.8746 1
Sc Sc8 1 0.4260 0.3239 0.9489 1
Fe Fe9 1 0.0715 0.1759 0.0524 1
Fe Fe10 1 0.0732 0.1764 0.5511 1
Fe Fe11 1 0.4265 0.3232 0.4487 1
Fe Fe12 1 0.5734 0.6760 0.5515 1
Fe Fe13 1 0.5746 0.6789 0.0524 1
Fe Fe14 1 0.9260 0.8242 0.9485 1
Fe Fe15 1 0.9266 0.8235 0.4484 1
Si Si16 1 0.0087 0.2183 0.8069 1
Si Si17 1 0.0117 0.2195 0.3074 1
Si Si18 1 0.1724 0.5603 0.8966 1
Si Si19 1 0.1736 0.5588 0.3962 1
Si Si20 1 0.3263 0.9408 0.6033 1
Si Si21 1 0.3276 0.9422 0.1042 1
Si Si22 1 0.4870 0.2811 0.1944 1
Si Si23 1 0.4892 0.2802 0.6901 1
Si Si24 1 0.5123 0.7173 0.8063 1
Si Si25 1 0.5133 0.7200 0.3075 1
Si Si26 1 0.6730 0.0591 0.3968 1
Si Si27 1 0.6733 0.0551 0.8954 1
Si Si28 1 0.8282 0.4410 0.6022 1
Si Si29 1 0.8292 0.4433 0.1049 1
Si Si30 1 0.9872 0.7799 0.6925 1
Si Si31 1 0.9888 0.7811 0.1934 1
O O32 1 0.0203 0.6480 0.9421 1
O O33 1 0.0227 0.6474 0.4432 1
O O34 1 0.0243 0.1398 0.1875 1
O O35 1 0.0263 0.1423 0.6870 1
O O36 1 0.0448 0.3989 0.8253 1
O O37 1 0.0451 0.3993 0.3231 1
O O38 1 0.1521 0.1857 0.8983 1
O O39 1 0.1595 0.1901 0.3986 1
O O40 1 0.1752 0.9739 0.5154 1
O O41 1 0.1761 0.9743 0.0160 1
O O42 1 0.2042 0.8522 0.6776 1
O O43 1 0.2057 0.8520 0.1777 1
O O44 1 0.2949 0.6477 0.8219 1
O O45 1 0.2963 0.6480 0.3224 1
O O46 1 0.3230 0.5315 0.9865 1
O O47 1 0.3244 0.5259 0.4844 1
O O48 1 0.3364 0.3097 0.1044 1
O O49 1 0.3407 0.3088 0.5987 1
O O50 1 0.4551 0.1006 0.6753 1
O O51 1 0.4553 0.1015 0.1778 1
O O52 1 0.4734 0.3600 0.8090 1
O O53 1 0.4747 0.3599 0.3142 1
O O54 1 0.4770 0.8518 0.5566 1
O O55 1 0.4802 0.8553 0.0575 1
O O56 1 0.5215 0.1469 0.4437 1
O O57 1 0.5230 0.1419 0.9439 1
O O58 1 0.5278 0.6383 0.6868 1
O O59 1 0.5293 0.6419 0.1878 1
O O60 1 0.5447 0.8996 0.3237 1
O O61 1 0.5460 0.8966 0.8211 1
O O62 1 0.6590 0.6903 0.8994 1
O O63 1 0.6602 0.6909 0.3994 1
O O64 1 0.6765 0.4745 0.5150 1
O O65 1 0.6827 0.4796 0.0169 1
O O66 1 0.7027 0.3529 0.1768 1
O O67 1 0.7066 0.3487 0.6746 1
O O68 1 0.7915 0.1474 0.8215 1
O O69 1 0.7949 0.1497 0.3235 1
O O70 1 0.8241 0.0259 0.4846 1
O O71 1 0.8250 0.0235 0.9837 1
O O72 1 0.8400 0.8092 0.6008 1
O O73 1 0.8415 0.8097 0.1014 1
O O74 1 0.9560 0.6002 0.6760 1
O O75 1 0.9596 0.6016 0.1784 1
O O76 1 0.9716 0.8577 0.8123 1
O O77 1 0.9726 0.8596 0.3129 1
O O78 1 0.9778 0.3527 0.0575 1
O O79 1 0.9801 0.3535 0.5553 1
] | 2.75 | 0.01 | 0.5277 | 0.0152 |
MP | CsKAu2 | data_[Cs2K2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.8025]
_cell_length_b [13.1365]
_cell_length_c [18.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsKAu2]
_chemical_formula_sum '[Cs2 K2 Au4]'
_cell_volume [3132.3234]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
K K1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2401 0.0000 0.0000 1
] | 2.906 | 0.412 | 0.5407 | 0.2599 |
MP | NaBO2 | data_[Na18B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.9948]
_cell_length_b [11.9948]
_cell_length_c [6.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaBO2]
_chemical_formula_sum '[Na18 B18 O36]'
_cell_volume [819.1967]
_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
[
Na Na0 18 0.0000 0.4368 0.2500 1
B B1 18 0.0000 0.1209 0.2500 1
O O2 18 0.0000 0.1162 0.7500 1
O O3 18 0.0000 0.2308 0.2500 1
] | 4.104 | 0.0 | 0.6241 | 0.0 |
MP | Rb3Ce2(NO3)9 | data_[Rb12Ce8N36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.9761]
_cell_length_b [13.9761]
_cell_length_c [13.9761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Rb3Ce2(NO3)9]
_chemical_formula_sum '[Rb12 Ce8 N36 O108]'
_cell_volume [2729.9784]
_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 12 0.0545 0.1250 0.8045 1
Ce Ce1 8 0.0551 0.9449 0.4449 1
N N2 24 0.0771 0.3617 0.9037 1
N N3 12 0.0162 0.7338 0.3750 1
O O4 24 0.0045 0.8249 0.5766 1
O O5 24 0.0055 0.1516 0.1544 1
O O6 24 0.0514 0.5998 0.0617 1
O O7 24 0.0745 0.3818 0.4063 1
O O8 12 0.0492 0.2992 0.1250 1
] | 2.923 | 0.035 | 0.5421 | 0.0411 |
MP | NaLiHg2 | data_[Na2Li2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8204]
_cell_length_b [11.9612]
_cell_length_c [16.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaLiHg2]
_chemical_formula_sum '[Na2 Li2 Hg4]'
_cell_volume [2392.1155]
_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 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2332 0.0000 0.0000 1
] | 0.127 | 0.75 | 0.0772 | 0.3827 |
MP | La6Mg(SiS7)2 | data_[La6Mg1Si2S14]
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
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.4107]
_cell_length_b [10.4107]
_cell_length_c [5.7653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [La6Mg(SiS7)2]
_chemical_formula_sum '[La6 Mg1 Si2 S14]'
_cell_volume [541.1411]
_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 3 0.1220 0.3569 0.7521 1
La La1 3 0.3570 0.2351 0.2505 1
Mg Mg2 1 0.0000 0.0000 0.5084 1
Si Si3 1 0.3333 0.6667 0.1683 1
Si Si4 1 0.6667 0.3333 0.6663 1
S S5 3 0.0827 0.2439 0.2710 1
S S6 3 0.1165 0.5922 0.0268 1
S S7 3 0.2430 0.1624 0.7511 1
S S8 3 0.5246 0.1165 0.5257 1
S S9 1 0.3333 0.6667 0.5331 1
S S10 1 0.6667 0.3333 0.0317 1
] | 1.97 | 0.0 | 0.4518 | 0.0 |
MP | HoP4HO12 | data_[Ho4P16H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7795]
_cell_length_b [7.1872]
_cell_length_c [9.7808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoP4HO12]
_chemical_formula_sum '[Ho4 P16 H4 O48]'
_cell_volume [950.3198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2703 0.0557 0.9413 1
P P1 4 0.0989 0.6746 0.8749 1
P P2 4 0.1025 0.1546 0.1886 1
P P3 4 0.3864 0.7124 0.2067 1
P P4 4 0.4048 0.1036 0.2873 1
H H5 4 0.2074 0.6316 0.0570 1
O O6 4 0.0005 0.2338 0.0963 1
O O7 4 0.0579 0.5225 0.7612 1
O O8 4 0.1426 0.5699 0.0126 1
O O9 4 0.1443 0.2073 0.7979 1
O O10 4 0.1616 0.0826 0.0876 1
O O11 4 0.1675 0.6876 0.3309 1
O O12 4 0.3080 0.7296 0.5832 1
O O13 4 0.3383 0.1748 0.3793 1
O O14 4 0.3632 0.5505 0.2918 1
O O15 4 0.3816 0.1400 0.1330 1
O O16 4 0.4164 0.6182 0.8135 1
O O17 4 0.4850 0.6748 0.1464 1
] | 5.598 | 0.0 | 0.7015 | 0.0 |
MP | Gd3TaO7 | data_[Gd12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.7743]
_cell_length_b [7.4421]
_cell_length_c [7.5946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd3TaO7]
_chemical_formula_sum '[Gd12 Ta4 O28]'
_cell_volume [608.9535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2295 0.2894 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1284 0.3096 0.5361 1
O O4 8 0.1317 0.0223 0.2500 1
O O5 4 0.0000 0.4237 0.2500 1
] | 2.557 | 0.018 | 0.5108 | 0.0243 |
MP | Er2Ge2O7 | data_[Er8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8271]
_cell_length_b [6.8271]
_cell_length_c [12.4331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Er2Ge2O7]
_chemical_formula_sum '[Er8 Ge8 O28]'
_cell_volume [579.4944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1258 0.6460 0.6350 1
Ge Ge1 8 0.0997 0.8490 0.1185 1
O O2 8 0.0336 0.9207 0.8778 1
O O3 8 0.0655 0.3383 0.5708 1
O O4 8 0.1431 0.6810 0.4556 1
O O5 4 0.1964 0.8036 0.2500 1
] | 3.737 | 0.0 | 0.6011 | 0.0 |
MP | Sr2VBrO4 | data_[Sr8V4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.6872]
_cell_length_b [7.6170]
_cell_length_c [11.8114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sr2VBrO4]
_chemical_formula_sum '[Sr8 V4 Br4 O16]'
_cell_volume [601.6340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1220 0.0306 0.2500 1
Sr Sr1 4 0.3750 0.7500 0.0000 1
V V2 4 0.1249 0.2500 0.0000 1
Br Br3 4 0.4721 0.1764 0.7500 1
O O4 8 0.0318 0.7288 0.6186 1
O O5 8 0.2806 0.0724 0.0276 1
] | 3.285 | 0.0 | 0.5699 | 0.0 |
MP | Ba2HgAu | data_[Ba4Hg2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.4332]
_cell_length_b [13.8060]
_cell_length_c [19.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2HgAu]
_chemical_formula_sum '[Ba4 Hg2 Au2]'
_cell_volume [3526.8895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2305 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 0.266 | 1.332 | 0.1329 | 0.533 |
MP | SrNi3(P2O7)2 | data_[Sr2Ni6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5063]
_cell_length_b [7.7673]
_cell_length_c [9.5500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrNi3(P2O7)2]
_chemical_formula_sum '[Sr2 Ni6 P8 O28]'
_cell_volume [515.3012]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.0000 0.0000 1
Ni Ni1 4 0.1843 0.1261 0.5248 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
P P3 4 0.1108 0.7030 0.8069 1
P P4 4 0.3963 0.0583 0.2987 1
O O5 4 0.0009 0.7096 0.6348 1
O O6 4 0.0259 0.5749 0.8877 1
O O7 4 0.1555 0.6250 0.3893 1
O O8 4 0.2687 0.1165 0.1344 1
O O9 4 0.3179 0.6284 0.8230 1
O O10 4 0.3752 0.1806 0.4161 1
O O11 4 0.4004 0.5189 0.1928 1
] | 4.02 | 0.0 | 0.619 | 0.0 |
MP | LuCuSe2 | data_[Lu1Cu1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0650]
_cell_length_b [4.0650]
_cell_length_c [6.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LuCuSe2]
_chemical_formula_sum '[Lu1 Cu1 Se2]'
_cell_volume [91.2387]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.8007 1
Cu Cu1 1 0.6667 0.3333 0.1780 1
Se Se2 1 0.3333 0.6667 0.0722 1
Se Se3 1 0.6667 0.3333 0.5683 1
] | 1.108 | 0.017 | 0.3338 | 0.0232 |
MP | NaMnPCO7 | data_[Na4Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1064]
_cell_length_b [8.1236]
_cell_length_c [10.3360]
_cell_angle_alpha [107.5023]
_cell_angle_beta [107.5091]
_cell_angle_gamma [100.4719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMnPCO7]
_chemical_formula_sum '[Na4 Mn4 P4 C4 O28]'
_cell_volume [590.6907]
_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 0.0246 0.4851 0.7550 1
Na Na1 2 0.2673 0.2262 0.2456 1
Mn Mn2 2 0.0690 0.8196 0.6565 1
Mn Mn3 2 0.4436 0.6939 0.3393 1
P P4 2 0.2007 0.9482 0.4301 1
P P5 2 0.3033 0.5513 0.5670 1
C C6 2 0.2253 0.9687 0.9224 1
C C7 2 0.2808 0.5249 0.0756 1
O O8 2 0.0717 0.8209 0.4692 1
O O9 2 0.0788 0.8254 0.8557 1
O O10 2 0.0903 0.0331 0.3312 1
O O11 2 0.1582 0.4042 0.4235 1
O O12 2 0.1978 0.4393 0.9435 1
O O13 2 0.2141 0.6576 0.6641 1
O O14 2 0.2360 0.4824 0.1786 1
O O15 2 0.2714 0.8276 0.3255 1
O O16 2 0.2721 0.0170 0.8252 1
O O17 2 0.3055 0.0459 0.0565 1
O O18 2 0.3477 0.0913 0.5713 1
O O19 2 0.4181 0.4747 0.6696 1
O O20 2 0.4223 0.6683 0.1371 1
O O21 2 0.4304 0.6781 0.5272 1
] | 0.938 | 0.015 | 0.3034 | 0.021 |
MP | EuAl12O19 | data_[Eu2Al24O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6280]
_cell_length_b [5.6280]
_cell_length_c [22.1922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [EuAl12O19]
_chemical_formula_sum '[Eu2 Al24 O38]'
_cell_volume [608.7531]
_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
[
Eu Eu0 2 0.3333 0.6667 0.4907 1
Al Al1 6 0.1676 0.8324 0.3514 1
Al Al2 6 0.1690 0.3379 0.6341 1
Al Al3 2 0.0000 0.0000 0.2426 1
Al Al4 2 0.0000 0.0000 0.4999 1
Al Al5 2 0.3333 0.6667 0.0522 1
Al Al6 2 0.3333 0.6667 0.2142 1
Al Al7 2 0.3333 0.6667 0.7709 1
Al Al8 2 0.3333 0.6667 0.9330 1
O O9 6 0.0046 0.5023 0.3906 1
O O10 6 0.0050 0.5025 0.5947 1
O O11 6 0.1546 0.3092 0.1903 1
O O12 6 0.1552 0.3104 0.7939 1
O O13 6 0.1815 0.3630 0.9933 1
O O14 2 0.0000 0.0000 0.0927 1
O O15 2 0.0000 0.0000 0.3902 1
O O16 2 0.3333 0.6667 0.2966 1
O O17 2 0.3333 0.6667 0.6883 1
] | 0.17 | 0.0 | 0.096 | 0.0 |
MP | LaVO4 | data_[La4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8043]
_cell_length_b [7.3533]
_cell_length_c [8.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaVO4]
_chemical_formula_sum '[La4 V4 O16]'
_cell_volume [344.5264]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1799 0.1540 0.2792 1
V V1 4 0.3134 0.6634 0.1997 1
O O2 4 0.1130 0.6543 0.6126 1
O O3 4 0.1746 0.0037 0.7518 1
O O4 4 0.3473 0.6031 0.0194 1
O O5 4 0.3887 0.2182 0.1161 1
] | 3.515 | 0.036 | 0.5862 | 0.042 |
MP | Sr3Nd4O9 | data_[Sr6Nd8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5326]
_cell_length_b [8.2037]
_cell_length_c [9.6126]
_cell_angle_alpha [96.5885]
_cell_angle_beta [100.3415]
_cell_angle_gamma [106.2100]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Nd4O9]
_chemical_formula_sum '[Sr6 Nd8 O18]'
_cell_volume [552.5188]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.2657 0.7171 0.9889 1
Sr Sr1 1 0.5811 0.0797 0.6367 1
Sr Sr2 1 0.6114 0.7505 0.3731 1
Sr Sr3 1 0.6359 0.5642 0.0501 1
Sr Sr4 1 0.9049 0.3556 0.9048 1
Sr Sr5 1 0.9668 0.0902 0.4149 1
Nd Nd6 1 0.1038 0.6264 0.6484 1
Nd Nd7 1 0.1743 0.7999 0.3508 1
Nd Nd8 1 0.2149 0.1649 0.7767 1
Nd Nd9 1 0.2426 0.3563 0.2878 1
Nd Nd10 1 0.5581 0.1129 0.0866 1
Nd Nd11 1 0.5815 0.5885 0.6995 1
Nd Nd12 1 0.7296 0.3702 0.4171 1
Nd Nd13 1 0.9445 0.9499 0.0259 1
O O14 1 0.0647 0.5010 0.4202 1
O O15 1 0.1766 0.9689 0.5763 1
O O16 1 0.1851 0.0488 0.2447 1
O O17 1 0.2516 0.9910 0.9422 1
O O18 1 0.2879 0.4946 0.8131 1
O O19 1 0.3006 0.6258 0.2121 1
O O20 1 0.4349 0.7582 0.5816 1
O O21 1 0.4489 0.3556 0.5148 1
O O22 1 0.5215 0.3746 0.2079 1
O O23 1 0.5645 0.2627 0.8801 1
O O24 1 0.6029 0.8492 0.0074 1
O O25 1 0.6331 0.0536 0.3708 1
O O26 1 0.7992 0.6441 0.5580 1
O O27 1 0.8695 0.7684 0.2541 1
O O28 1 0.8870 0.6516 0.9019 1
O O29 1 0.8911 0.3257 0.6341 1
O O30 1 0.9023 0.2204 0.1463 1
O O31 1 0.9182 0.0789 0.8267 1
] | 3.114 | 0.258 | 0.5571 | 0.1876 |
MP | Sr6Bi2O11 | data_[Sr12Bi4O22]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6176]
_cell_length_b [8.5826]
_cell_length_c [8.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr6Bi2O11]
_chemical_formula_sum '[Sr12 Bi4 O22]'
_cell_volume [654.9994]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0179 0.5133 0.2834 1
Sr Sr1 4 0.4866 0.5164 0.2842 1
Sr Sr2 2 0.2488 0.7500 0.5783 1
Sr Sr3 2 0.2504 0.2500 0.9988 1
Bi Bi4 2 0.2505 0.2500 0.4993 1
Bi Bi5 2 0.2510 0.7500 0.9638 1
O O6 4 0.2493 0.0026 0.4848 1
O O7 4 0.2499 0.5193 0.8811 1
O O8 2 0.0035 0.2500 0.5160 1
O O9 2 0.0180 0.7500 0.8892 1
O O10 2 0.2452 0.2500 0.2660 1
O O11 2 0.2525 0.7500 0.2015 1
O O12 2 0.2586 0.2500 0.7323 1
O O13 2 0.4826 0.7500 0.8854 1
O O14 2 0.4978 0.2500 0.5086 1
] | 1.284 | 0.125 | 0.3623 | 0.11 |
MP | KF2 | data_[K2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.0523]
_cell_length_b [5.0523]
_cell_length_c [5.0547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [KF2]
_chemical_formula_sum '[K2 F4]'
_cell_volume [129.0232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1374 0.8626 0.5000 1
] | 1.446 | 0.0 | 0.3861 | 0.0 |
MP | HgTe | data_[Hg3Te3]
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
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.7153]
_cell_length_b [4.7153]
_cell_length_c [10.4137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg3 Te3]'
_cell_volume [200.5155]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.6708 0.6667 1
Te Te1 3 0.0000 0.5179 0.1667 1
] | 0.48 | 0.037 | 0.1996 | 0.0429 |
MP | V2Pb2Se2O11 | data_[V4Pb4Se4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9944]
_cell_length_b [7.3109]
_cell_length_c [10.0645]
_cell_angle_alpha [96.4223]
_cell_angle_beta [93.9073]
_cell_angle_gamma [95.4116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Pb2Se2O11]
_chemical_formula_sum '[V4 Pb4 Se4 O22]'
_cell_volume [507.5274]
_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
[
V V0 2 0.3359 0.9425 0.2473 1
V V1 2 0.3451 0.8389 0.5509 1
Pb Pb2 2 0.1359 0.4523 0.2497 1
Pb Pb3 2 0.1787 0.1462 0.8931 1
Se Se4 2 0.3316 0.6614 0.9541 1
Se Se5 2 0.3413 0.4032 0.6008 1
O O6 2 0.1172 0.7515 0.9229 1
O O7 2 0.1231 0.7341 0.5306 1
O O8 2 0.1333 0.7835 0.2260 1
O O9 2 0.2319 0.3954 0.7467 1
O O10 2 0.2604 0.1233 0.1763 1
O O11 2 0.2667 0.4708 0.0384 1
O O12 2 0.3368 0.0242 0.4325 1
O O13 2 0.3671 0.9755 0.7086 1
O O14 2 0.4459 0.7005 0.3694 1
O O15 2 0.4506 0.8198 0.0895 1
O O16 2 0.4633 0.6299 0.6260 1
] | 2.503 | 0.004 | 0.5058 | 0.0073 |
MP | Lu2Pt2O7 | data_[Lu16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1578]
_cell_length_b [10.1578]
_cell_length_c [10.1578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2Pt2O7]
_chemical_formula_sum '[Lu16 Pt16 O56]'
_cell_volume [1048.0996]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2799 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.657 | 0.0 | 0.4144 | 0.0 |
MP | Li17V16O32 | data_[Li34V32O64]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0299]
_cell_length_b [12.0466]
_cell_length_c [10.3993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li17V16O32]
_chemical_formula_sum '[Li34 V32 O64]'
_cell_volume [1233.2020]
_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 0.0063 0.2459 0.0047 1
Li Li1 4 0.2450 0.3710 0.2462 1
Li Li2 4 0.2476 0.2542 0.0062 1
Li Li3 4 0.2488 0.1266 0.2432 1
Li Li4 4 0.2499 0.3811 0.7483 1
Li Li5 4 0.2654 0.1569 0.7857 1
Li Li6 2 0.0051 0.5000 0.5004 1
Li Li7 2 0.1867 0.0000 0.6249 1
Li Li8 2 0.2476 0.5000 0.5041 1
Li Li9 2 0.2660 0.0000 0.4644 1
Li Li10 2 0.4499 0.5000 0.4676 1
V V11 4 0.0005 0.2484 0.5015 1
V V12 4 0.0013 0.3751 0.2523 1
V V13 4 0.2474 0.2479 0.4983 1
V V14 4 0.4983 0.1243 0.7497 1
V V15 4 0.4994 0.3739 0.7531 1
V V16 4 0.4996 0.3753 0.2491 1
V V17 2 0.2494 0.5000 0.9991 1
V V18 2 0.2511 0.0000 0.9996 1
V V19 2 0.4970 0.5000 0.9937 1
V V20 2 0.4983 0.0000 0.0001 1
O O21 4 0.1139 0.2509 0.7470 1
O O22 4 0.1188 0.3658 0.4937 1
O O23 4 0.1196 0.1319 0.4947 1
O O24 4 0.1199 0.3851 0.9963 1
O O25 4 0.1228 0.2490 0.2583 1
O O26 4 0.1257 0.1189 0.9913 1
O O27 4 0.3731 0.3792 0.0067 1
O O28 4 0.3739 0.2462 0.7396 1
O O29 4 0.3758 0.3663 0.5067 1
O O30 4 0.3805 0.1329 0.5082 1
O O31 4 0.3817 0.1189 0.0084 1
O O32 4 0.3858 0.2501 0.2545 1
O O33 2 0.1129 0.0000 0.2443 1
O O34 2 0.1132 0.5000 0.2480 1
O O35 2 0.1199 0.5000 0.7554 1
O O36 2 0.1275 0.0000 0.7602 1
O O37 2 0.3750 0.5000 0.2415 1
O O38 2 0.3759 0.0000 0.2412 1
O O39 2 0.3818 0.5000 0.7454 1
O O40 2 0.3831 0.0000 0.7527 1
] | 0.647 | 0.024 | 0.2421 | 0.0305 |
MP | MoWS4 | data_[Mo1W1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1884]
_cell_length_b [3.1884]
_cell_length_c [22.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWS4]
_chemical_formula_sum '[Mo1 W1 S4]'
_cell_volume [196.9453]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1504 1
W W1 1 0.3333 0.6667 0.4514 1
S S2 1 0.0000 0.0000 0.3811 1
S S3 1 0.0000 0.0000 0.5218 1
S S4 1 0.3333 0.6667 0.0804 1
S S5 1 0.3333 0.6667 0.2205 1
] | 1.337 | 0.007 | 0.3703 | 0.0115 |
MP | NaCd(PO3)3 | data_[Na16Cd16P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [14.9151]
_cell_length_b [14.9203]
_cell_length_c [15.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaCd(PO3)3]
_chemical_formula_sum '[Na16 Cd16 P48 O144]'
_cell_volume [3341.7613]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0062 0.9938 0.9999 1
Na Na1 4 0.0090 0.4954 0.0049 1
Na Na2 4 0.2437 0.7510 0.2460 1
Na Na3 4 0.2455 0.7549 0.7480 1
Cd Cd4 4 0.1154 0.1325 0.1261 1
Cd Cd5 4 0.1225 0.6290 0.8738 1
Cd Cd6 4 0.1268 0.3751 0.6252 1
Cd Cd7 4 0.1345 0.8816 0.3790 1
P P8 4 0.0057 0.2772 0.2769 1
P P9 4 0.0177 0.2222 0.7774 1
P P10 4 0.0237 0.7447 0.5289 1
P P11 4 0.0258 0.4766 0.2608 1
P P12 4 0.0263 0.2338 0.4718 1
P P13 4 0.0270 0.0224 0.7660 1
P P14 4 0.2234 0.7240 0.5174 1
P P15 4 0.2242 0.5147 0.2756 1
P P16 4 0.2250 0.0098 0.7259 1
P P17 4 0.2260 0.2222 0.4813 1
P P18 4 0.2396 0.5259 0.4744 1
P P19 4 0.2431 0.0266 0.5281 1
O O20 4 0.0066 0.0301 0.1609 1
O O21 4 0.0146 0.4720 0.6579 1
O O22 4 0.0159 0.2689 0.8741 1
O O23 4 0.0177 0.5256 0.8236 1
O O24 4 0.0187 0.7396 0.1255 1
O O25 4 0.0198 0.6573 0.9819 1
O O26 4 0.0250 0.9757 0.3256 1
O O27 4 0.0256 0.1661 0.0096 1
O O28 4 0.0268 0.8327 0.4802 1
O O29 4 0.0284 0.3255 0.5132 1
O O30 4 0.0415 0.3768 0.2998 1
O O31 4 0.0484 0.1216 0.8033 1
O O32 4 0.0756 0.7227 0.7611 1
O O33 4 0.0822 0.7794 0.2719 1
O O34 4 0.0848 0.2277 0.2396 1
O O35 4 0.0937 0.2643 0.7272 1
O O36 4 0.1226 0.7080 0.5535 1
O O37 4 0.1253 0.5072 0.2335 1
O O38 4 0.1257 0.9803 0.7547 1
O O39 4 0.1259 0.1993 0.4477 1
O O40 4 0.1618 0.9901 0.4812 1
O O41 4 0.1621 0.4861 0.5244 1
O O42 4 0.1700 0.0242 0.0283 1
O O43 4 0.1711 0.5209 0.9716 1
O O44 4 0.2023 0.5477 0.3758 1
O O45 4 0.2105 0.0515 0.6276 1
O O46 4 0.2223 0.0758 0.2242 1
O O47 4 0.2229 0.7643 0.4256 1
O O48 4 0.2258 0.2666 0.5711 1
O O49 4 0.2272 0.7347 0.9037 1
O O50 4 0.2273 0.2316 0.0925 1
O O51 4 0.2310 0.8763 0.9893 1
O O52 4 0.2323 0.5761 0.7750 1
O O53 4 0.2326 0.4072 0.7291 1
O O54 4 0.2377 0.3761 0.0128 1
O O55 4 0.2449 0.9117 0.2812 1
] | 4.686 | 0.0 | 0.6569 | 0.0 |
MP | BeCl2 | data_[Be48Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [19.7887]
_cell_length_b [19.7887]
_cell_length_c [19.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [BeCl2]
_chemical_formula_sum '[Be48 Cl96]'
_cell_volume [7749.1259]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 48 0.0476 0.3084 0.4324 1
Cl Cl1 48 0.0200 0.2498 0.6182 1
Cl Cl2 24 0.0000 0.1305 0.5000 1
Cl Cl3 24 0.1016 0.6345 0.6345 1
] | 6.636 | 0.015 | 0.7447 | 0.021 |
MP | Rb5H5(OF3)2 | data_[Rb20H20O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [12.2489]
_cell_length_b [13.6728]
_cell_length_c [7.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Rb5H5(OF3)2]
_chemical_formula_sum '[Rb20 H20 O8 F24]'
_cell_volume [1197.5823]
_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 0.0465 0.6634 0.8618 1
Rb Rb1 8 0.1586 0.5174 0.3897 1
Rb Rb2 4 0.2500 0.2500 0.3152 1
H H3 8 0.0628 0.0993 0.1780 1
H H4 8 0.1085 0.0703 0.3864 1
H H5 4 0.2500 0.7500 0.1349 1
O O6 8 0.0641 0.0464 0.2766 1
F F7 8 0.0468 0.1662 0.9990 1
F F8 8 0.1748 0.1028 0.5635 1
F F9 8 0.2334 0.6672 0.1355 1
] | 5.349 | 0.002 | 0.6901 | 0.0042 |
MP | Rb2Y2(PO4)3 | data_[Rb8Y8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.8036]
_cell_length_b [10.8036]
_cell_length_c [10.8036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Y2(PO4)3]
_chemical_formula_sum '[Rb8 Y8 P12 O48]'
_cell_volume [1260.9763]
_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 0.0461 0.0461 0.0461 1
Rb Rb1 4 0.1811 0.3189 0.6811 1
Y Y2 4 0.1034 0.8966 0.3966 1
Y Y3 4 0.1677 0.6677 0.8323 1
P P4 12 0.0144 0.2118 0.3744 1
O O5 12 0.0070 0.0658 0.7257 1
O O6 12 0.0158 0.0748 0.3322 1
O O7 12 0.0469 0.7908 0.2285 1
O O8 12 0.1006 0.8529 0.7601 1
] | 0.03 | 0.001 | 0.0252 | 0.0024 |
MP | LiCo2OF3 | data_[Li6Co12O6F18]
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 [R3m]
_cell_length_a [6.0270]
_cell_length_b [6.0270]
_cell_length_c [15.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCo2OF3]
_chemical_formula_sum '[Li6 Co12 O6 F18]'
_cell_volume [477.1421]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.5009 1
Li Li1 3 0.0000 0.0000 0.8605 1
Co Co2 9 0.1713 0.8287 0.3323 1
Co Co3 3 0.0000 0.0000 0.1464 1
O O4 3 0.0000 0.0000 0.2714 1
O O5 3 0.0000 0.0000 0.7314 1
F F6 9 0.0152 0.5076 0.2440 1
F F7 9 0.1719 0.3438 0.0868 1
] | 2.088 | 0.059 | 0.4647 | 0.0618 |
MP | InCu(MoO4)2 | data_[In4Cu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7022]
_cell_length_b [11.7183]
_cell_length_c [5.0516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InCu(MoO4)2]
_chemical_formula_sum '[In4 Cu4 Mo8 O32]'
_cell_volume [574.2294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.1550 0.7500 1
Cu Cu1 4 0.0000 0.3414 0.2500 1
Mo Mo2 8 0.2414 0.4096 0.7601 1
O O3 8 0.1202 0.3114 0.6020 1
O O4 8 0.1277 0.1867 0.0998 1
O O5 8 0.1425 0.4467 0.0707 1
O O6 8 0.1433 0.0496 0.5463 1
] | 0.545 | 0.037 | 0.2169 | 0.0429 |
MP | Li2Mn(PO4)2 | data_[Li8Mn4P8O32]
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 [C2/c]
_cell_length_a [9.3930]
_cell_length_b [8.0441]
_cell_length_c [9.1381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn(PO4)2]
_chemical_formula_sum '[Li8 Mn4 P8 O32]'
_cell_volume [606.6873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1148 0.2189 0.5093 1
Mn Mn1 4 0.0000 0.3456 0.7500 1
P P2 8 0.2223 0.4425 0.1429 1
O O3 8 0.0974 0.6674 0.4934 1
O O4 8 0.1362 0.8278 0.2355 1
O O5 8 0.1406 0.4828 0.2536 1
O O6 8 0.2213 0.0955 0.4096 1
] | 1.109 | 0.006 | 0.334 | 0.0101 |
MP | Fe5(PO4)4 | data_[Fe5P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1788]
_cell_length_b [8.0485]
_cell_length_c [8.3917]
_cell_angle_alpha [112.0061]
_cell_angle_beta [91.5750]
_cell_angle_gamma [100.8524]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe5(PO4)4]
_chemical_formula_sum '[Fe5 P4 O16]'
_cell_volume [316.6456]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1036 0.2437 0.7706 1
Fe Fe1 2 0.3540 0.5834 0.3334 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1354 0.2038 0.4327 1
P P4 2 0.3630 0.6942 0.9788 1
O O5 2 0.0543 0.0214 0.2718 1
O O6 2 0.0957 0.7541 0.4542 1
O O7 2 0.2187 0.6635 0.1322 1
O O8 2 0.2397 0.8230 0.9230 1
O O9 2 0.2607 0.3576 0.3779 1
O O10 2 0.3271 0.5025 0.8271 1
O O11 2 0.3331 0.2310 0.9631 1
O O12 2 0.3346 0.1827 0.5669 1
] | 0.571 | 0.018 | 0.2235 | 0.0243 |
MP | CaSi2WO6 | data_[Ca4Si8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6984]
_cell_length_b [8.9025]
_cell_length_c [5.1197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSi2WO6]
_chemical_formula_sum '[Ca4 Si8 W4 O24]'
_cell_volume [475.2405]
_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 0.2847 0.2500 1
Si Si1 8 0.1989 0.4047 0.7737 1
W W2 4 0.0000 0.0661 0.7500 1
O O3 8 0.1320 0.2470 0.6762 1
O O4 8 0.1402 0.4724 0.0263 1
O O5 8 0.1452 0.0922 0.1524 1
] | 1.322 | 0.374 | 0.368 | 0.2433 |
MP | LiSbCSO7 | data_[Li2Sb2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5806]
_cell_length_b [6.7573]
_cell_length_c [8.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSbCSO7]
_chemical_formula_sum '[Li2 Sb2 C2 S2 O14]'
_cell_volume [333.2533]
_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 0.2784 0.9912 0.2046 1
Sb Sb1 2 0.2060 0.7441 0.6421 1
C C2 2 0.2772 0.7426 0.9295 1
S S3 2 0.2721 0.2565 0.6022 1
O O4 2 0.0602 0.7450 0.8512 1
O O5 2 0.1101 0.4177 0.6570 1
O O6 2 0.2111 0.2242 0.4350 1
O O7 2 0.2141 0.0776 0.6911 1
O O8 2 0.3061 0.7800 0.0651 1
O O9 2 0.4534 0.7027 0.8374 1
O O10 2 0.4752 0.8163 0.3774 1
] | 4.058 | 0.068 | 0.6213 | 0.069 |
MP | Fe5P6WO24 | data_[Fe15P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7070]
_cell_length_b [8.7070]
_cell_length_c [20.8659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe5P6WO24]
_chemical_formula_sum '[Fe15 P18 W3 O72]'
_cell_volume [1369.9502]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0054 1
Fe Fe1 3 0.0000 0.0000 0.1448 1
Fe Fe2 3 0.0000 0.0000 0.3569 1
Fe Fe3 3 0.0000 0.0000 0.5006 1
Fe Fe4 3 0.0000 0.0000 0.6429 1
P P5 9 0.0048 0.2932 0.2499 1
P P6 9 0.0381 0.6684 0.4146 1
W W7 3 0.0000 0.0000 0.8577 1
O O8 9 0.0000 0.1962 0.3109 1
O O9 9 0.0092 0.8108 0.8105 1
O O10 9 0.0137 0.1821 0.9223 1
O O11 9 0.0219 0.8355 0.4254 1
O O12 9 0.1418 0.4671 0.8555 1
O O13 9 0.1435 0.6765 0.3559 1
O O14 9 0.1660 0.6845 0.7430 1
O O15 9 0.1662 0.4827 0.2427 1
] | 2.338 | 0.021 | 0.4902 | 0.0275 |
MP | InRe2C10BrO10 | data_[In8Re16C80Br8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7573]
_cell_length_b [13.2567]
_cell_length_c [26.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InRe2C10BrO10]
_chemical_formula_sum '[In8 Re16 C80 Br8 O80]'
_cell_volume [3643.9730]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.2412 0.7064 0.7316 1
In In1 4 0.3205 0.7199 0.8905 1
Re Re2 4 0.0134 0.1408 0.8249 1
Re Re3 4 0.1110 0.6669 0.9324 1
Re Re4 4 0.4260 0.2098 0.0575 1
Re Re5 4 0.4400 0.7360 0.1844 1
C C6 4 0.0046 0.2051 0.6382 1
C C7 4 0.0166 0.0670 0.7593 1
C C8 4 0.0188 0.7249 0.6179 1
C C9 4 0.0279 0.1247 0.5381 1
C C10 4 0.0817 0.5244 0.6549 1
C C11 4 0.0881 0.2385 0.2978 1
C C12 4 0.1069 0.6886 0.4540 1
C C13 4 0.1364 0.5290 0.9058 1
C C14 4 0.1813 0.0963 0.8694 1
C C15 4 0.2490 0.6408 0.9989 1
C C16 4 0.2542 0.1600 0.0197 1
C C17 4 0.3217 0.6179 0.1606 1
C C18 4 0.3327 0.6819 0.6251 1
C C19 4 0.3683 0.2191 0.6137 1
C C20 4 0.4028 0.1610 0.5172 1
C C21 4 0.4415 0.1991 0.3564 1
C C22 4 0.4579 0.1429 0.7821 1
C C23 4 0.4672 0.1577 0.2520 1
C C24 4 0.4725 0.0883 0.1037 1
C C25 4 0.4849 0.6501 0.4920 1
Br Br26 4 0.2210 0.6524 0.3059 1
Br Br27 4 0.3384 0.5767 0.8159 1
O O28 4 0.0184 0.0263 0.7209 1
O O29 4 0.0389 0.7258 0.0848 1
O O30 4 0.0741 0.2295 0.6780 1
O O31 4 0.1096 0.1003 0.5197 1
O O32 4 0.1108 0.6036 0.4651 1
O O33 4 0.1311 0.1706 0.2808 1
O O34 4 0.1340 0.0433 0.1419 1
O O35 4 0.1481 0.0513 0.3908 1
O O36 4 0.1502 0.1332 0.9973 1
O O37 4 0.2523 0.5495 0.1477 1
O O38 4 0.2661 0.6375 0.5904 1
O O39 4 0.2809 0.0720 0.8972 1
O O40 4 0.3284 0.6271 0.0378 1
O O41 4 0.3353 0.1774 0.6462 1
O O42 4 0.3762 0.1784 0.3832 1
O O43 4 0.3939 0.0860 0.4938 1
O O44 4 0.3949 0.0756 0.7616 1
O O45 4 0.4094 0.1133 0.2152 1
O O46 4 0.4315 0.6165 0.5205 1
O O47 4 0.4961 0.0189 0.1309 1
] | 2.404 | 0.229 | 0.4966 | 0.1722 |
MP | KNaNdNbO5 | data_[K2Na2Nd2Nb2O10]
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
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.7887]
_cell_length_b [5.7887]
_cell_length_c [8.3876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaNdNbO5]
_chemical_formula_sum '[K2 Na2 Nd2 Nb2 O10]'
_cell_volume [281.0593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.2412 1
Nd Nd2 2 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.0000 0.5000 0.7425 1
O O4 8 0.2308 0.7308 0.6699 1
O O5 2 0.0000 0.5000 0.9656 1
] | 3.443 | 0.0 | 0.5812 | 0.0 |
MP | Pb3(ClO)2 | data_[Pb12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1251]
_cell_length_b [5.9461]
_cell_length_c [9.8155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pb3(ClO)2]
_chemical_formula_sum '[Pb12 Cl8 O8]'
_cell_volume [707.6650]
_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
[
Pb Pb0 4 0.0626 0.2500 0.7069 1
Pb Pb1 4 0.0812 0.2500 0.0786 1
Pb Pb2 4 0.2150 0.7500 0.8640 1
Cl Cl3 4 0.1360 0.7500 0.5860 1
Cl Cl4 4 0.1915 0.7500 0.1914 1
O O5 8 0.0788 0.0052 0.8867 1
] | 2.429 | 0.0 | 0.4989 | 0.0 |
MP | K2CdP2O7 | data_[K8Cd4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9066]
_cell_length_b [5.6435]
_cell_length_c [13.0023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2CdP2O7]
_chemical_formula_sum '[K8 Cd4 P8 O28]'
_cell_volume [696.5512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1491 0.7914 0.1684 1
Cd Cd1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0278 0.2829 0.3698 1
O O3 8 0.1052 0.4829 0.8653 1
O O4 8 0.1127 0.0963 0.4451 1
O O5 8 0.1222 0.3218 0.1209 1
O O6 4 0.0000 0.1574 0.2500 1
] | 3.779 | 0.0 | 0.6038 | 0.0 |
MP | Li4V5O9F | data_[Li4V5O9F1]
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 [5.1858]
_cell_length_b [5.2339]
_cell_length_c [7.9979]
_cell_angle_alpha [108.7507]
_cell_angle_beta [101.5805]
_cell_angle_gamma [100.7493]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V5O9F]
_chemical_formula_sum '[Li4 V5 O9 F1]'
_cell_volume [193.8587]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2935 0.5939 0.0974 1
Li Li1 1 0.4925 0.9971 0.4917 1
Li Li2 1 0.6841 0.4157 0.8989 1
Li Li3 1 0.9061 0.8084 0.3144 1
V V4 1 0.0038 0.0056 0.0059 1
V V5 1 0.2055 0.3938 0.4039 1
V V6 1 0.3834 0.7919 0.7997 1
V V7 1 0.6047 0.1981 0.1982 1
V V8 1 0.8055 0.5885 0.5970 1
O O9 1 0.0320 0.6327 0.8490 1
O O10 1 0.1556 0.7633 0.5521 1
O O11 1 0.2522 0.0194 0.2499 1
O O12 1 0.3552 0.1759 0.9617 1
O O13 1 0.4671 0.4348 0.6520 1
O O14 1 0.5592 0.5845 0.3615 1
O O15 1 0.6444 0.8117 0.0355 1
O O16 1 0.8407 0.2086 0.4317 1
O O17 1 0.9535 0.3781 0.1513 1
F F18 1 0.7396 0.9948 0.7533 1
] | 1.72 | 0.066 | 0.4224 | 0.0675 |
MP | Ta2CdO6 | data_[Ta8Cd4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.9862]
_cell_length_b [6.0025]
_cell_length_c [5.1816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ta2CdO6]
_chemical_formula_sum '[Ta8 Cd4 O24]'
_cell_volume [466.1134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1662 0.1737 0.7419 1
Cd Cd1 4 0.0000 0.3179 0.2500 1
O O2 8 0.0867 0.3755 0.6136 1
O O3 8 0.1054 0.0914 0.0614 1
O O4 8 0.2455 0.1325 0.4194 1
] | 4.02 | 0.0 | 0.619 | 0.0 |
MP | MnCo3O8 | data_[Mn2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6263]
_cell_length_b [5.6263]
_cell_length_c [8.7089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MnCo3O8]
_chemical_formula_sum '[Mn2 Co6 O16]'
_cell_volume [238.7500]
_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 0.3333 0.6667 0.4854 1
Co Co1 6 0.1674 0.3348 0.2093 1
O O2 6 0.0382 0.5191 0.3373 1
O O3 6 0.1640 0.3281 0.6050 1
O O4 2 0.0000 0.0000 0.3204 1
O O5 2 0.3333 0.6667 0.0984 1
] | 0.815 | 0.045 | 0.2791 | 0.0501 |
MP | Fe3C9(SO5)2 | data_[Fe6C18S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1090]
_cell_length_b [9.5897]
_cell_length_c [10.4172]
_cell_angle_alpha [97.0890]
_cell_angle_beta [91.2799]
_cell_angle_gamma [116.9495]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3C9(SO5)2]
_chemical_formula_sum '[Fe6 C18 S4 O20]'
_cell_volume [801.7893]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1207 0.3895 0.2416 1
Fe Fe1 2 0.3138 0.2512 0.1977 1
Fe Fe2 2 0.4163 0.6471 0.2825 1
C C3 2 0.0048 0.6564 0.9087 1
C C4 2 0.0224 0.7801 0.6915 1
C C5 2 0.0603 0.5288 0.3221 1
C C6 2 0.2275 0.0840 0.2882 1
C C7 2 0.2356 0.1256 0.0424 1
C C8 2 0.3658 0.2932 0.7037 1
C C9 2 0.4085 0.7598 0.4347 1
C C10 2 0.4238 0.7969 0.1876 1
C C11 2 0.4786 0.7216 0.7986 1
S S12 2 0.3356 0.4243 0.3792 1
S S13 2 0.3371 0.4584 0.1197 1
O O14 2 0.0098 0.6094 0.3752 1
O O15 2 0.0802 0.6885 0.0079 1
O O16 2 0.1160 0.8870 0.6468 1
O O17 2 0.1779 0.9798 0.3469 1
O O18 2 0.1868 0.0503 0.9409 1
O O19 2 0.2267 0.2573 0.6931 1
O O20 2 0.3262 0.4743 0.9787 1
O O21 2 0.3449 0.7052 0.7940 1
O O22 2 0.4065 0.8303 0.5322 1
O O23 2 0.4327 0.8928 0.1268 1
] | 2.164 | 0.713 | 0.4727 | 0.371 |
MP | WO3 | data_[W8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7189]
_cell_length_b [7.6802]
_cell_length_c [7.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [WO3]
_chemical_formula_sum '[W8 O24]'
_cell_volume [459.4963]
_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
[
W W0 4 0.0109 0.7449 0.2348 1
W W1 4 0.4886 0.2469 0.2347 1
O O2 4 0.0011 0.2326 0.0032 1
O O3 4 0.0126 0.5011 0.7676 1
O O4 4 0.2464 0.2372 0.7456 1
O O5 4 0.2535 0.7370 0.2454 1
O O6 4 0.4869 0.5010 0.7337 1
O O7 4 0.4989 0.7337 0.0034 1
] | 1.371 | 0.007 | 0.3753 | 0.0115 |
MP | Li2AgAs | data_[Li4Ag2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1463]
_cell_length_b [10.8979]
_cell_length_c [15.3977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2AgAs]
_chemical_formula_sum '[Li4 Ag2 As2]'
_cell_volume [1702.5631]
_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 0.2477 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
As As2 2 0.0000 0.0000 0.0000 1
] | 0.915 | 1.272 | 0.299 | 0.5199 |
MP | LiFe4(PO4)3 | data_[Li4Fe16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [8.3578]
_cell_length_b [13.6589]
_cell_length_c [10.1122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [LiFe4(PO4)3]
_chemical_formula_sum '[Li4 Fe16 P12 O48]'
_cell_volume [1154.4032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.7500 0.3011 1
Fe Fe1 8 0.0762 0.1487 0.4962 1
Fe Fe2 8 0.1135 0.0467 0.1974 1
P P3 8 0.2391 0.5699 0.4322 1
P P4 4 0.2500 0.2500 0.2509 1
O O5 8 0.0992 0.2322 0.3345 1
O O6 8 0.1155 0.5896 0.3219 1
O O7 8 0.1417 0.6578 0.9255 1
O O8 8 0.1616 0.0256 0.3960 1
O O9 8 0.1637 0.5596 0.5692 1
O O10 8 0.2245 0.1585 0.6583 1
] | 3.222 | 0.056 | 0.5653 | 0.0594 |
MP | Ba(DyTe2)2 | data_[Ba4Dy8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8222]
_cell_length_b [4.4887]
_cell_length_c [16.3153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(DyTe2)2]
_chemical_formula_sum '[Ba4 Dy8 Te16]'
_cell_volume [1012.2658]
_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 0.2388 0.2500 0.6695 1
Dy Dy1 4 0.0595 0.2500 0.8904 1
Dy Dy2 4 0.0806 0.2500 0.4035 1
Te Te3 4 0.0272 0.7500 0.2841 1
Te Te4 4 0.0898 0.2500 0.0764 1
Te Te5 4 0.1273 0.7500 0.5285 1
Te Te6 4 0.2050 0.7500 0.8392 1
] | 1.294 | 0.0 | 0.3638 | 0.0 |
MP | Ba8Si6Sn | data_[Ba32Si24Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.8348]
_cell_length_b [8.8267]
_cell_length_c [27.4330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba8Si6Sn]
_chemical_formula_sum '[Ba32 Si24 Sn4]'
_cell_volume [2139.2726]
_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 0.0503 0.3204 0.4138 1
Ba Ba1 8 0.1747 0.3696 0.8248 1
Ba Ba2 8 0.1854 0.0085 0.1859 1
Ba Ba3 8 0.2118 0.0068 0.0218 1
Si Si4 8 0.0599 0.2929 0.9540 1
Si Si5 8 0.0701 0.0765 0.8994 1
Si Si6 8 0.1314 0.2675 0.6077 1
Sn Sn7 4 0.0000 0.3260 0.2500 1
] | 0.259 | 0.0 | 0.1304 | 0.0 |
MP | AuCl3 | data_[Au4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1107]
_cell_length_b [11.9099]
_cell_length_c [6.9298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuCl3]
_chemical_formula_sum '[Au4 Cl12]'
_cell_volume [531.4590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 4 0.0398 0.5839 0.7220 1
Cl Cl1 4 0.1724 0.1542 0.6358 1
Cl Cl2 4 0.2451 0.5047 0.5604 1
Cl Cl3 4 0.3226 0.6649 0.9848 1
] | 1.361 | 0.0 | 0.3739 | 0.0 |
MP | LiMn5O10 | data_[Li2Mn10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0258]
_cell_length_b [7.6744]
_cell_length_c [10.1695]
_cell_angle_alpha [74.4090]
_cell_angle_beta [81.9795]
_cell_angle_gamma [71.8831]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn5O10]
_chemical_formula_sum '[Li2 Mn10 O20]'
_cell_volume [358.4049]
_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 0.3081 0.5405 0.2479 1
Mn Mn1 2 0.0011 0.0032 0.2495 1
Mn Mn2 2 0.1043 0.3110 0.4992 1
Mn Mn3 2 0.1139 0.3133 0.9972 1
Mn Mn4 2 0.3086 0.8932 0.9951 1
Mn Mn5 2 0.3126 0.8914 0.4960 1
O O6 2 0.0308 0.1323 0.8896 1
O O7 2 0.0337 0.1296 0.3923 1
O O8 2 0.0890 0.4641 0.6137 1
O O9 2 0.1136 0.4692 0.1072 1
O O10 2 0.1986 0.7748 0.8805 1
O O11 2 0.2057 0.7755 0.3770 1
O O12 2 0.3488 0.0598 0.6047 1
O O13 2 0.3502 0.0639 0.1035 1
O O14 2 0.4447 0.3203 0.4035 1
O O15 2 0.4573 0.3174 0.9001 1
] | 0.543 | 0.098 | 0.2164 | 0.0914 |
MP | Be3N2 | data_[Be9N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8477]
_cell_length_b [2.8477]
_cell_length_c [14.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Be3N2]
_chemical_formula_sum '[Be9 N6]'
_cell_volume [102.7673]
_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
[
Be Be0 3 0.0000 0.0000 0.0889 1
Be Be1 3 0.0000 0.0000 0.3175 1
Be Be2 3 0.0000 0.0000 0.8590 1
N N3 3 0.0000 0.0000 0.2043 1
N N4 3 0.0000 0.0000 0.7084 1
] | 2.764 | 0.053 | 0.5289 | 0.0569 |
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