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 | CaPd2Pb | data_[Ca2Pd4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1590]
_cell_length_b [11.2733]
_cell_length_c [16.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaPd2Pb]
_chemical_formula_sum '[Ca2 Pd4 Pb2]'
_cell_volume [1847.6326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.2429 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.136 | 1.798 | 0.0813 | 0.623 |
MP | Na5Cr2P(CO4)4 | data_[Na40Cr16P8C32O128]
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
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 [Fdd2]
_cell_length_a [13.8536]
_cell_length_b [13.8766]
_cell_length_c [14.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Cr2P(CO4)4]
_chemical_formula_sum '[Na40 Cr16 P8 C32 O128]'
_cell_volume [2708.2449]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0083 0.2030 0.3779 1
Na Na1 16 0.0472 0.2585 0.6271 1
Na Na2 8 0.0000 0.0000 0.5782 1
Cr Cr3 16 0.1240 0.1234 0.0001 1
P P4 8 0.0000 0.0000 0.3766 1
C C5 16 0.0885 0.0885 0.7870 1
C C6 16 0.0888 0.4122 0.4606 1
O O7 16 0.0181 0.1487 0.7729 1
O O8 16 0.0182 0.3517 0.4750 1
O O9 16 0.0647 0.0646 0.4428 1
O O10 16 0.0664 0.4334 0.8172 1
O O11 16 0.1022 0.0178 0.7283 1
O O12 16 0.1026 0.3519 0.1076 1
O O13 16 0.1038 0.4812 0.5206 1
O O14 16 0.1045 0.1514 0.1388 1
] | 0.126 | 0.058 | 0.0767 | 0.061 |
MP | AgH9O5 | data_[Ag4H36O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4805]
_cell_length_b [6.7888]
_cell_length_c [13.0595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgH9O5]
_chemical_formula_sum '[Ag4 H36 O20]'
_cell_volume [574.5455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0090 0.2554 0.2516 1
H H1 4 0.0570 0.7149 0.9504 1
H H2 4 0.0616 0.0024 0.0563 1
H H3 4 0.0784 0.6546 0.5482 1
H H4 4 0.0860 0.0130 0.4365 1
H H5 4 0.1321 0.5044 0.7946 1
H H6 4 0.1483 0.4918 0.6685 1
H H7 4 0.1842 0.0119 0.8966 1
H H8 4 0.2101 0.5438 0.9867 1
H H9 4 0.2133 0.0074 0.6067 1
O O10 4 0.0696 0.5112 0.5496 1
O O11 4 0.0719 0.5714 0.9517 1
O O12 4 0.1402 0.0046 0.1237 1
O O13 4 0.1688 0.9921 0.3738 1
O O14 4 0.2250 0.4864 0.7363 1
] | 2.414 | 0.079 | 0.4975 | 0.0775 |
MP | BaC10 | data_[Ba12C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [11.3082]
_cell_length_b [11.3082]
_cell_length_c [11.3082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [BaC10]
_chemical_formula_sum '[Ba12 C120]'
_cell_volume [1446.0228]
_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
[
Ba Ba0 12 0.0000 0.2225 0.5000 1
C C1 48 0.0636 0.7934 0.2302 1
C C2 48 0.1038 0.2718 0.1281 1
C C3 24 0.0000 0.3113 0.9357 1
] | 0.182 | 0.224 | 0.1009 | 0.1695 |
MP | MnH4(CO3)2 | data_[Mn4H16C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0686]
_cell_length_b [5.7315]
_cell_length_c [9.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH4(CO3)2]
_chemical_formula_sum '[Mn4 H16 C8 O24]'
_cell_volume [507.4441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1888 0.7500 1
H H1 8 0.1794 0.1265 0.6370 1
H H2 8 0.2313 0.4303 0.1678 1
C C3 8 0.0498 0.3136 0.3472 1
O O4 8 0.0849 0.1161 0.4193 1
O O5 8 0.0884 0.4902 0.9184 1
O O6 8 0.1998 0.1780 0.7494 1
] | 2.162 | 0.041 | 0.4725 | 0.0465 |
MP | SrV2(NiO4)2 | data_[Sr8V16Ni16O64]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [12.3491]
_cell_length_b [12.3491]
_cell_length_c [8.4604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [SrV2(NiO4)2]
_chemical_formula_sum '[Sr8 V16 Ni16 O64]'
_cell_volume [1290.2081]
_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
[
Sr Sr0 8 0.0000 0.0000 0.4957 1
V V1 16 0.0798 0.2560 0.3963 1
Ni Ni2 16 0.1673 0.1693 0.7683 1
O O3 16 0.0023 0.1657 0.7983 1
O O4 16 0.0035 0.3494 0.9900 1
O O5 16 0.1581 0.1776 0.5285 1
O O6 16 0.1599 0.3291 0.2598 1
] | 2.808 | 0.0 | 0.5326 | 0.0 |
MP | GdH7C2SO8 | data_[Gd2H14C4S2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
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 [6.7916]
_cell_length_b [7.0051]
_cell_length_c [8.7794]
_cell_angle_alpha [69.7004]
_cell_angle_beta [89.9072]
_cell_angle_gamma [72.1423]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdH7C2SO8]
_chemical_formula_sum '[Gd2 H14 C4 S2 O16]'
_cell_volume [370.2956]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.1175 0.6483 0.1291 1
H H1 2 0.0789 0.0172 0.7094 1
H H2 2 0.1049 0.8007 0.4258 1
H H3 2 0.1692 0.3288 0.4993 1
H H4 2 0.3911 0.3387 0.4439 1
H H5 2 0.4152 0.8590 0.3307 1
H H6 2 0.4265 0.0688 0.8229 1
H H7 2 0.4844 0.0960 0.2962 1
C C8 2 0.2549 0.1211 0.1173 1
C C9 2 0.4437 0.9966 0.2383 1
S S10 2 0.3037 0.5879 0.7510 1
O O11 2 0.0037 0.1739 0.6620 1
O O12 2 0.1684 0.4575 0.7491 1
O O13 2 0.1695 0.3228 0.0828 1
O O14 2 0.1744 0.0274 0.0444 1
O O15 2 0.2185 0.7277 0.8482 1
O O16 2 0.2416 0.3878 0.4063 1
O O17 2 0.3115 0.7278 0.5805 1
O O18 2 0.4815 0.5575 0.1746 1
] | 2.877 | 0.086 | 0.5383 | 0.0827 |
MP | LiMnF4 | data_[Li4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.3503]
_cell_length_b [6.3503]
_cell_length_c [7.0453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [284.1149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 16 0.0000 0.2085 0.3038 1
] | 2.374 | 0.072 | 0.4937 | 0.0722 |
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 [I4_1/acd]
_cell_length_a [12.8113]
_cell_length_b [12.8113]
_cell_length_c [12.9664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca3Ga2(SnO4)3]
_chemical_formula_sum '[Ca24 Ga16 Sn24 O96]'
_cell_volume [2128.1692]
_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 0.1271 0.2500 0.3750 1
Ca Ca1 8 0.0000 0.0000 0.2500 1
Ga Ga2 16 0.1236 0.2500 0.8750 1
Sn Sn3 16 0.0000 0.2500 0.1250 1
Sn Sn4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0283 0.2014 0.7758 1
O O6 32 0.0579 0.4023 0.6479 1
O O7 32 0.1501 0.2169 0.5731 1
] | 2.73 | 0.007 | 0.526 | 0.0115 |
MP | P4Se3I2 | data_[P32Se24I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.8201]
_cell_length_b [12.8201]
_cell_length_c [16.8888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [P4Se3I2]
_chemical_formula_sum '[P32 Se24 I16]'
_cell_volume [2775.7461]
_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
[
P P0 16 0.0027 0.1319 0.2233 1
P P1 16 0.0972 0.1259 0.8598 1
Se Se2 16 0.0821 0.6259 0.3826 1
Se Se3 8 0.0000 0.0000 0.3122 1
I I4 16 0.1370 0.2239 0.4797 1
] | 2.074 | 0.0 | 0.4632 | 0.0 |
MP | Mn3OF6 | data_[Mn6O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9458]
_cell_length_b [6.6265]
_cell_length_c [8.0816]
_cell_angle_alpha [70.2155]
_cell_angle_beta [73.5520]
_cell_angle_gamma [84.9892]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3OF6]
_chemical_formula_sum '[Mn6 O2 F12]'
_cell_volume [287.3456]
_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 0.0705 0.1461 0.7814 1
Mn Mn1 2 0.2202 0.4317 0.3516 1
Mn Mn2 2 0.3549 0.7188 0.9343 1
O O3 2 0.0991 0.6106 0.1513 1
F F4 2 0.0948 0.6949 0.4414 1
F F5 2 0.1676 0.8621 0.7546 1
F F6 2 0.2304 0.0127 0.9952 1
F F7 2 0.3401 0.3050 0.5638 1
F F8 2 0.3478 0.1903 0.2538 1
F F9 2 0.4578 0.4322 0.8720 1
] | 0.471 | 0.103 | 0.1971 | 0.095 |
MP | LiV3CoO10 | data_[Li2V6Co2O20]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.2634]
_cell_length_b [9.3661]
_cell_length_c [4.6519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiV3CoO10]
_chemical_formula_sum '[Li2 V6 Co2 O20]'
_cell_volume [403.2422]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0049 0.0000 1
V V1 4 0.2493 0.4998 0.3823 1
V V2 2 0.0000 0.7509 0.5000 1
Co Co3 2 0.0000 0.2493 0.5000 1
O O4 4 0.1017 0.8619 0.7331 1
O O5 4 0.1064 0.1317 0.7304 1
O O6 4 0.1114 0.6451 0.2976 1
O O7 4 0.1158 0.3596 0.2982 1
O O8 4 0.2325 0.9994 0.2664 1
] | 0.674 | 0.093 | 0.2484 | 0.0879 |
MP | Ba6Lu2Ga4O15 | data_[Ba12Lu4Ga8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9990]
_cell_length_b [5.9760]
_cell_length_c [18.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Lu2Ga4O15]
_chemical_formula_sum '[Ba12 Lu4 Ga8 O30]'
_cell_volume [883.1868]
_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 0.0265 0.2534 0.0889 1
Ba Ba1 4 0.4976 0.2442 0.4217 1
Ba Ba2 2 0.0000 0.2822 0.7500 1
Ba Ba3 2 0.5000 0.3289 0.7500 1
Lu Lu4 4 0.2476 0.2583 0.9102 1
Ga Ga5 4 0.2299 0.2240 0.2670 1
Ga Ga6 4 0.2471 0.2454 0.5579 1
O O7 4 0.0424 0.2424 0.6056 1
O O8 4 0.2365 0.4953 0.4960 1
O O9 4 0.2376 0.0080 0.9956 1
O O10 4 0.2507 0.4558 0.3358 1
O O11 4 0.2687 0.0474 0.8124 1
O O12 4 0.3128 0.3210 0.1821 1
O O13 4 0.4693 0.2443 0.5926 1
O O14 2 0.0000 0.2097 0.2500 1
] | 3.488 | 0.0 | 0.5844 | 0.0 |
MP | MnF2 | data_[Mn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0188]
_cell_length_b [5.9374]
_cell_length_c [5.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MnF2]
_chemical_formula_sum '[Mn4 F8]'
_cell_volume [162.7944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1680 0.2500 1
F F1 8 0.2265 0.1091 0.9202 1
] | 2.365 | 0.0 | 0.4928 | 0.0 |
MP | NaBi3(ClO2)2 | data_[Na2Bi6Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.5683]
_cell_length_b [5.5719]
_cell_length_c [12.3556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NaBi3(ClO2)2]
_chemical_formula_sum '[Na2 Bi6 Cl4 O8]'
_cell_volume [383.3489]
_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 0.5000 0.0000 0.6502 1
Bi Bi1 2 0.0000 0.0000 0.1572 1
Bi Bi2 2 0.0000 0.0000 0.8422 1
Bi Bi3 2 0.5000 0.0000 0.3428 1
Cl Cl4 2 0.0000 0.0000 0.5023 1
Cl Cl5 2 0.5000 0.0000 0.9976 1
O O6 8 0.2435 0.2431 0.2519 1
] | 2.37 | 0.0 | 0.4933 | 0.0 |
MP | Na3H6Rh | data_[Na12H24Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3787]
_cell_length_b [5.2391]
_cell_length_c [9.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3H6Rh]
_chemical_formula_sum '[Na12 H24 Rh4]'
_cell_volume [471.8503]
_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 0.0446 0.2500 0.6277 1
Na Na1 4 0.1019 0.7500 0.0332 1
Na Na2 4 0.2208 0.2500 0.2503 1
H H3 8 0.1103 0.0306 0.8374 1
H H4 8 0.1699 0.5215 0.4650 1
H H5 4 0.1260 0.2500 0.0458 1
H H6 4 0.1868 0.7500 0.2513 1
Rh Rh7 4 0.2222 0.2500 0.9005 1
] | 3.102 | 0.0 | 0.5562 | 0.0 |
MP | Hf2N2O | data_[Hf8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4822]
_cell_length_b [3.0956]
_cell_length_c [8.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf8 N8 O4]'
_cell_volume [221.0737]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0039 0.2500 0.1787 1
Hf Hf1 4 0.1815 0.2500 0.5014 1
N N2 4 0.0472 0.7500 0.3665 1
N N3 4 0.1248 0.2500 0.9450 1
O O4 4 0.2252 0.7500 0.6900 1
] | 0.084 | 0.108 | 0.0563 | 0.0985 |
MP | UNiH14O9F4 | data_[U4Ni4H56O36F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
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 [P2_1/c]
_cell_length_a [10.1579]
_cell_length_b [9.4558]
_cell_length_c [12.2133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UNiH14O9F4]
_chemical_formula_sum '[U4 Ni4 H56 O36 F16]'
_cell_volume [1164.7388]
_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
[
U U0 4 0.1303 0.6610 0.4948 1
Ni Ni1 4 0.3724 0.1830 0.6989 1
H H2 4 0.0736 0.1529 0.3556 1
H H3 4 0.1048 0.5049 0.8915 1
H H4 4 0.1127 0.1448 0.6768 1
H H5 4 0.1755 0.0446 0.7733 1
H H6 4 0.2338 0.1887 0.0425 1
H H7 4 0.2441 0.1626 0.4894 1
H H8 4 0.2660 0.0966 0.2903 1
H H9 4 0.3312 0.0405 0.1847 1
H H10 4 0.3609 0.5755 0.0927 1
H H11 4 0.3859 0.1001 0.9095 1
H H12 4 0.3867 0.7193 0.8907 1
H H13 4 0.3929 0.6784 0.2863 1
H H14 4 0.4653 0.6171 0.6122 1
H H15 4 0.4989 0.5539 0.1712 1
O O16 4 0.0897 0.7204 0.6283 1
O O17 4 0.1466 0.0860 0.3744 1
O O18 4 0.1654 0.5978 0.3601 1
O O19 4 0.1851 0.1379 0.7386 1
O O20 4 0.2954 0.2315 0.5393 1
O O21 4 0.3457 0.1045 0.2495 1
O O22 4 0.4033 0.5293 0.1611 1
O O23 4 0.4374 0.7442 0.8290 1
O O24 4 0.4426 0.1472 0.8621 1
F F25 4 0.0189 0.6542 0.9154 1
F F26 4 0.0922 0.0809 0.0433 1
F F27 4 0.2915 0.6727 0.9887 1
F F28 4 0.3232 0.5525 0.5694 1
] | 2.303 | 0.0 | 0.4868 | 0.0 |
MP | BaAl2B2O7 | data_[Ba3Al6B6O21]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.0541]
_cell_length_b [5.0541]
_cell_length_c [24.9355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaAl2B2O7]
_chemical_formula_sum '[Ba3 Al6 B6 O21]'
_cell_volume [551.6063]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Al Al1 6 0.0000 0.0000 0.4322 1
B B2 6 0.0000 0.0000 0.2622 1
O O3 18 0.0276 0.5795 0.9318 1
O O4 3 0.0000 0.0000 0.5000 1
] | 4.648 | 0.0 | 0.6549 | 0.0 |
MP | Li6MoN4 | data_[Li12Mo2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.6969]
_cell_length_b [6.6969]
_cell_length_c [4.9357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6MoN4]
_chemical_formula_sum '[Li12 Mo2 N8]'
_cell_volume [221.3588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2138 0.2138 0.5000 1
Li Li1 4 0.0000 0.5000 0.0809 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.2416 0.8015 1
] | 2.611 | 0.0 | 0.5156 | 0.0 |
MP | AlPO4 | data_[Al12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [9.7345]
_cell_length_b [15.7164]
_cell_length_c [8.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al12 P12 O48]'
_cell_volume [1336.4961]
_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
[
Al Al0 8 0.3483 0.0957 0.6872 1
Al Al1 4 0.1565 0.2500 0.1857 1
P P2 8 0.3444 0.0953 0.3123 1
P P3 4 0.1578 0.2500 0.8128 1
O O4 8 0.2324 0.1698 0.7577 1
O O5 8 0.2365 0.1576 0.2515 1
O O6 8 0.3067 0.0059 0.2558 1
O O7 8 0.3436 0.0965 0.4880 1
O O8 8 0.4874 0.1230 0.2543 1
O O9 4 0.0128 0.2500 0.7475 1
O O10 4 0.1526 0.2500 0.9874 1
] | 5.352 | 0.018 | 0.6902 | 0.0243 |
MP | Na2Sm2Ti3O10 | data_[Na4Sm4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8367]
_cell_length_b [3.8367]
_cell_length_c [28.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2Sm2Ti3O10]
_chemical_formula_sum '[Na4 Sm4 Ti6 O20]'
_cell_volume [422.4519]
_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 0.0000 0.0000 0.2878 1
Sm Sm1 4 0.0000 0.0000 0.4246 1
Ti Ti2 4 0.0000 0.0000 0.1460 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.5000 0.1308 1
O O5 4 0.0000 0.0000 0.0674 1
O O6 4 0.0000 0.0000 0.2076 1
O O7 4 0.0000 0.5000 0.0000 1
] | 1.71 | 0.052 | 0.4211 | 0.056 |
MP | Cs2RbGdCl6 | data_[Cs8Rb4Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6257]
_cell_length_b [11.6257]
_cell_length_c [11.6257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbGdCl6]
_chemical_formula_sum '[Cs8 Rb4 Gd4 Cl24]'
_cell_volume [1571.2855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2298 1
] | 3.236 | 0.008 | 0.5663 | 0.0128 |
MP | Ba3V4O13 | data_[Ba12V16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2049]
_cell_length_b [9.1075]
_cell_length_c [10.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3V4O13]
_chemical_formula_sum '[Ba12 V16 O52]'
_cell_volume [1428.0681]
_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 0.2025 0.1711 0.6901 1
Ba Ba1 4 0.0000 0.1110 0.2500 1
V V2 8 0.0895 0.1902 0.9983 1
V V3 8 0.1123 0.4829 0.3649 1
O O4 8 0.0217 0.1643 0.5394 1
O O5 8 0.1154 0.3868 0.9946 1
O O6 8 0.1241 0.0913 0.8873 1
O O7 8 0.1447 0.1344 0.1663 1
O O8 8 0.1632 0.3246 0.4362 1
O O9 8 0.1682 0.4485 0.7714 1
O O10 4 0.0000 0.4325 0.2500 1
] | 2.958 | 0.0 | 0.5449 | 0.0 |
MP | Li2V(PO3)4 | data_[Li8V4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2527]
_cell_length_b [10.2942]
_cell_length_c [9.4762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2V(PO3)4]
_chemical_formula_sum '[Li8 V4 P16 O48]'
_cell_volume [902.1309]
_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 0.1026 0.1774 0.0029 1
Li Li1 4 0.3970 0.1743 0.9990 1
V V2 4 0.2531 0.6964 0.5172 1
P P3 4 0.0495 0.6126 0.7952 1
P P4 4 0.2401 0.5260 0.2319 1
P P5 4 0.2690 0.1027 0.3035 1
P P6 4 0.4809 0.6050 0.7984 1
O O7 4 0.0591 0.7308 0.8895 1
O O8 4 0.0611 0.6263 0.6375 1
O O9 4 0.0936 0.0355 0.6671 1
O O10 4 0.1684 0.5142 0.8576 1
O O11 4 0.2456 0.5210 0.3909 1
O O12 4 0.2491 0.2170 0.3989 1
O O13 4 0.2534 0.1216 0.1473 1
O O14 4 0.2628 0.6527 0.1620 1
O O15 4 0.3496 0.0827 0.6726 1
O O16 4 0.4236 0.0373 0.3450 1
O O17 4 0.4378 0.7100 0.8995 1
O O18 4 0.4482 0.6230 0.6419 1
] | 3.02 | 0.026 | 0.5498 | 0.0325 |
MP | Sr4Mn3O10 | data_[Sr16Mn12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5495]
_cell_length_b [12.5552]
_cell_length_c [12.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sr4Mn3O10]
_chemical_formula_sum '[Sr16 Mn12 O40]'
_cell_volume [898.2689]
_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 8 0.0000 0.0292 0.3558 1
Sr Sr1 8 0.0000 0.2372 0.1115 1
Mn Mn2 8 0.0000 0.1325 0.8476 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
O O4 16 0.2292 0.1095 0.9623 1
O O5 8 0.0000 0.0369 0.1450 1
O O6 8 0.0000 0.2227 0.3469 1
O O7 8 0.2500 0.1162 0.7500 1
] | 1.195 | 0.003 | 0.3483 | 0.0058 |
MP | Sr4Br6O | data_[Sr8Br12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.9966]
_cell_length_b [9.9966]
_cell_length_c [7.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sr4Br6O]
_chemical_formula_sum '[Sr8 Br12 O2]'
_cell_volume [663.9297]
_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 6 0.2011 0.4022 0.4970 1
Sr Sr1 2 0.3333 0.6667 0.0847 1
Br Br2 6 0.0695 0.5348 0.7932 1
Br Br3 6 0.1392 0.2783 0.1144 1
O O4 2 0.3333 0.6667 0.3969 1
] | 4.216 | 0.0 | 0.6307 | 0.0 |
MP | NdTlS2 | data_[Nd3Tl3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1872]
_cell_length_b [4.1872]
_cell_length_c [22.5185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdTlS2]
_chemical_formula_sum '[Nd3 Tl3 S6]'
_cell_volume [341.9112]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2653 1
] | 1.646 | 0.0 | 0.413 | 0.0 |
MP | NaYTi2O6 | data_[Na2Y2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6437]
_cell_length_b [5.5470]
_cell_length_c [5.3353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaYTi2O6]
_chemical_formula_sum '[Na2 Y2 Ti4 O12]'
_cell_volume [226.2141]
_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 0.2845 0.9946 1
Y Y1 2 0.0000 0.8195 0.5166 1
Ti Ti2 4 0.2473 0.2646 0.5122 1
O O3 4 0.1987 0.5541 0.6922 1
O O4 4 0.2100 0.0365 0.7790 1
O O5 2 0.0000 0.2279 0.4230 1
O O6 2 0.0000 0.7244 0.0989 1
] | 2.348 | 0.012 | 0.4912 | 0.0176 |
MP | LiMn3O6 | data_[Li4Mn12O24]
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 [Cc]
_cell_length_a [8.9547]
_cell_length_b [5.0358]
_cell_length_c [10.7662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn3O6]
_chemical_formula_sum '[Li4 Mn12 O24]'
_cell_volume [458.4896]
_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 0.3258 0.0754 0.2565 1
Mn Mn1 4 0.0922 0.4229 0.5069 1
Mn Mn2 4 0.2536 0.0749 0.9927 1
Mn Mn3 4 0.4220 0.4209 0.5027 1
O O4 4 0.0446 0.2484 0.9050 1
O O5 4 0.1321 0.0785 0.5964 1
O O6 4 0.2346 0.2435 0.3925 1
O O7 4 0.2963 0.4015 0.0958 1
O O8 4 0.3859 0.2387 0.9045 1
O O9 4 0.4387 0.1021 0.6046 1
] | 0.791 | 0.054 | 0.2741 | 0.0577 |
MP | Te3Mo2Se | data_[Te3Mo2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4995]
_cell_length_b [3.4995]
_cell_length_c [15.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te3Mo2Se]
_chemical_formula_sum '[Te3 Mo2 Se1]'
_cell_volume [160.0950]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.3661 1
Te Te1 1 0.6667 0.3333 0.6298 1
Te Te2 1 0.6667 0.3333 0.8727 1
Mo Mo3 1 0.0000 0.0000 0.7512 1
Mo Mo4 1 0.6667 0.3333 0.2433 1
Se Se5 1 0.0000 0.0000 0.1369 1
] | 0.831 | 0.018 | 0.2824 | 0.0243 |
MP | Na2Pr4Cl9O2 | data_[Na4Pr8Cl18O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3074]
_cell_length_b [11.5703]
_cell_length_c [9.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2Pr4Cl9O2]
_chemical_formula_sum '[Na4 Pr8 Cl18 O4]'
_cell_volume [863.6477]
_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 0.2290 0.0153 0.4330 1
Pr Pr1 4 0.2787 0.5463 0.9523 1
Pr Pr2 2 0.3713 0.2500 0.7810 1
Pr Pr3 2 0.3893 0.2500 0.1646 1
Cl Cl4 4 0.0999 0.0810 0.6847 1
Cl Cl5 4 0.1073 0.0935 0.1234 1
Cl Cl6 4 0.4993 0.5030 0.7011 1
Cl Cl7 2 0.2408 0.7500 0.7532 1
Cl Cl8 2 0.2608 0.7500 0.1372 1
Cl Cl9 2 0.3310 0.2500 0.4611 1
O O10 4 0.4479 0.1195 0.9864 1
] | 0.589 | 0.026 | 0.228 | 0.0325 |
MP | LiGa(PO3)4 | data_[Li4Ga4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.6907]
_cell_length_b [8.3836]
_cell_length_c [9.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiGa(PO3)4]
_chemical_formula_sum '[Li4 Ga4 P16 O48]'
_cell_volume [979.4284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0022 0.2500 1
Ga Ga1 4 0.0000 0.3710 0.2500 1
P P2 8 0.1381 0.1810 0.0052 1
P P3 8 0.1499 0.4644 0.5103 1
O O4 8 0.0621 0.1929 0.1327 1
O O5 8 0.0689 0.4648 0.6297 1
O O6 8 0.1052 0.0949 0.8730 1
O O7 8 0.1250 0.3690 0.3761 1
O O8 8 0.1798 0.3572 0.9644 1
O O9 8 0.2429 0.1027 0.0768 1
] | 5.065 | 0.0 | 0.6764 | 0.0 |
MP | VO2F | data_[V12O24F12]
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 [Cc]
_cell_length_a [9.1962]
_cell_length_b [5.1635]
_cell_length_c [13.0849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [VO2F]
_chemical_formula_sum '[V12 O24 F12]'
_cell_volume [621.0332]
_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 4 0.1439 0.4852 0.1699 1
V V1 4 0.3123 0.0402 0.3385 1
V V2 4 0.4721 0.4582 0.0051 1
O O3 4 0.0107 0.4172 0.2464 1
O O4 4 0.0552 0.3027 0.5826 1
O O5 4 0.1740 0.0880 0.4127 1
O O6 4 0.2925 0.2830 0.2486 1
O O7 4 0.3429 0.4403 0.5813 1
O O8 4 0.3839 0.2735 0.9161 1
F F9 4 0.1303 0.1953 0.0828 1
F F10 4 0.2185 0.2147 0.7489 1
F F11 4 0.4635 0.2175 0.4172 1
] | 1.528 | 0.037 | 0.3975 | 0.0429 |
MP | Li4MnGe2S7 | data_[Li16Mn4Ge8S28]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.0638]
_cell_length_b [6.7479]
_cell_length_c [10.2030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4MnGe2S7]
_chemical_formula_sum '[Li16 Mn4 Ge8 S28]'
_cell_volume [1171.1396]
_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 0.0802 0.3577 0.7944 1
Li Li1 4 0.1488 0.1741 0.1370 1
Li Li2 4 0.2884 0.1836 0.8564 1
Li Li3 4 0.3573 0.3349 0.2208 1
Mn Mn4 4 0.0067 0.1754 0.4431 1
Ge Ge5 4 0.2169 0.3301 0.5180 1
Ge Ge6 4 0.4312 0.1740 0.5810 1
S S7 4 0.0281 0.1737 0.9857 1
S S8 4 0.1213 0.3030 0.3537 1
S S9 4 0.1815 0.1672 0.6896 1
S S10 4 0.2528 0.3589 0.0489 1
S S11 4 0.3226 0.1675 0.4309 1
S S12 4 0.4032 0.3263 0.7657 1
S S13 4 0.4641 0.1403 0.1278 1
] | 1.521 | 0.0 | 0.3965 | 0.0 |
MP | Ba2B5BrO9 | data_[Ba8B20Br4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [11.9214]
_cell_length_b [11.9740]
_cell_length_c [6.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Ba2B5BrO9]
_chemical_formula_sum '[Ba8 B20 Br4 O36]'
_cell_volume [961.2556]
_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 0.0390 0.7510 0.1546 1
Ba Ba1 4 0.2388 0.9694 0.8127 1
B B2 4 0.0165 0.2655 0.6835 1
B B3 4 0.1832 0.2206 0.4646 1
B B4 4 0.2096 0.6974 0.6371 1
B B5 4 0.2138 0.3054 0.8147 1
B B6 4 0.2480 0.5288 0.8448 1
Br Br7 2 0.0000 0.0000 0.0062 1
Br Br8 2 0.0000 0.5000 0.2407 1
O O9 4 0.0592 0.2315 0.5030 1
O O10 4 0.0896 0.2924 0.8369 1
O O11 4 0.0968 0.7348 0.7258 1
O O12 4 0.2023 0.2523 0.2566 1
O O13 4 0.2153 0.5715 0.6651 1
O O14 4 0.2167 0.1014 0.4956 1
O O15 4 0.2219 0.7185 0.4244 1
O O16 4 0.2432 0.2968 0.6007 1
O O17 4 0.2497 0.4173 0.8953 1
] | 5.346 | 0.0 | 0.6899 | 0.0 |
MP | TlFe(SO4)2 | data_[Tl1Fe1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.1753]
_cell_length_b [5.1753]
_cell_length_c [8.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [TlFe(SO4)2]
_chemical_formula_sum '[Tl1 Fe1 S2 O8]'
_cell_volume [193.7550]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
S S2 2 0.3333 0.6667 0.7063 1
O O3 6 0.1651 0.3547 0.6463 1
O O4 2 0.3333 0.6667 0.8814 1
] | 2.071 | 0.0 | 0.4629 | 0.0 |
MP | H48PtC32S4(N3O4)2 | data_[H96Pt2C64S8N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.1350]
_cell_length_b [11.1592]
_cell_length_c [14.3726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H48PtC32S4(N3O4)2]
_chemical_formula_sum '[H96 Pt2 C64 S8 N12 O16]'
_cell_volume [2180.9336]
_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
[
H H0 4 0.0173 0.5024 0.2958 1
H H1 4 0.0183 0.0097 0.9200 1
H H2 4 0.0297 0.1840 0.6464 1
H H3 4 0.0750 0.1935 0.2272 1
H H4 4 0.0838 0.1898 0.1056 1
H H5 4 0.1320 0.0047 0.8875 1
H H6 4 0.1402 0.6306 0.6464 1
H H7 4 0.2185 0.5341 0.6009 1
H H8 4 0.2193 0.2035 0.4427 1
H H9 4 0.2212 0.5287 0.7263 1
H H10 4 0.2498 0.1484 0.9081 1
H H11 4 0.2661 0.1852 0.0332 1
H H12 4 0.3268 0.1102 0.3598 1
H H13 4 0.3495 0.2426 0.8186 1
H H14 4 0.3549 0.0658 0.5236 1
H H15 4 0.3895 0.1804 0.6143 1
H H16 4 0.4004 0.5754 0.6521 1
H H17 4 0.4036 0.5772 0.7772 1
H H18 4 0.4183 0.0877 0.9395 1
H H19 4 0.4397 0.1211 0.0659 1
H H20 4 0.4426 0.7063 0.7238 1
H H21 4 0.4507 0.1619 0.3792 1
H H22 4 0.4785 0.1239 0.5565 1
H H23 4 0.4843 0.6892 0.5002 1
Pt Pt24 2 0.0000 0.0000 0.5000 1
C C25 4 0.0379 0.2186 0.1521 1
C C26 4 0.0567 0.5294 0.3699 1
C C27 4 0.1418 0.7199 0.4050 1
C C28 4 0.1714 0.6568 0.9194 1
C C29 4 0.1882 0.6284 0.1554 1
C C30 4 0.2127 0.5880 0.6633 1
C C31 4 0.2464 0.6797 0.4284 1
C C32 4 0.2497 0.5198 0.1870 1
C C33 4 0.2687 0.2194 0.9626 1
C C34 4 0.2725 0.7044 0.1835 1
C C35 4 0.2759 0.6892 0.9359 1
C C36 4 0.3398 0.6004 0.2119 1
C C37 4 0.3750 0.1887 0.3745 1
C C38 4 0.3901 0.6319 0.7113 1
C C39 4 0.4009 0.1451 0.5471 1
C C40 4 0.4415 0.1566 0.9953 1
S S41 4 0.0668 0.6576 0.1047 1
S S42 4 0.1215 0.5173 0.9174 1
N N43 4 0.0578 0.6600 0.3777 1
N N44 4 0.2897 0.6784 0.6852 1
N N45 4 0.3716 0.2397 0.4702 1
O O46 4 0.2349 0.0886 0.6937 1
O O47 4 0.2888 0.5816 0.4414 1
O O48 4 0.3539 0.6325 0.9497 1
O O49 4 0.4300 0.5880 0.2421 1
] | 1.656 | 0.241 | 0.4143 | 0.1786 |
MP | BaSrI4 | data_[Ba1Sr1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8071]
_cell_length_b [5.8071]
_cell_length_c [8.2510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaSrI4]
_chemical_formula_sum '[Ba1 Sr1 I4]'
_cell_volume [278.2437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
I I2 4 0.0000 0.5000 0.2579 1
] | 3.202 | 0.023 | 0.5638 | 0.0295 |
MP | Ba2V2O7 | data_[Ba8V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4983]
_cell_length_b [7.5199]
_cell_length_c [13.7706]
_cell_angle_alpha [81.3434]
_cell_angle_beta [88.0579]
_cell_angle_gamma [89.4624]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2V2O7]
_chemical_formula_sum '[Ba8 V8 O28]'
_cell_volume [767.1789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1378 0.1283 0.3603 1
Ba Ba1 2 0.1680 0.7175 0.1399 1
Ba Ba2 2 0.2682 0.2682 0.6523 1
Ba Ba3 2 0.4157 0.6663 0.8430 1
V V4 2 0.0713 0.1991 0.1071 1
V V5 2 0.2718 0.6027 0.3941 1
V V6 2 0.3299 0.8060 0.5870 1
V V7 2 0.3420 0.1913 0.9145 1
O O8 2 0.0050 0.9687 0.8035 1
O O9 2 0.0995 0.7377 0.3455 1
O O10 2 0.1047 0.6880 0.9494 1
O O11 2 0.1873 0.9869 0.5552 1
O O12 2 0.1955 0.4038 0.4571 1
O O13 2 0.2012 0.3376 0.1658 1
O O14 2 0.2062 0.0831 0.0216 1
O O15 2 0.2073 0.3367 0.8398 1
O O16 2 0.2074 0.6495 0.6632 1
O O17 2 0.4071 0.7204 0.4738 1
O O18 2 0.4099 0.5690 0.2960 1
O O19 2 0.4358 0.0427 0.8464 1
O O20 2 0.4927 0.6767 0.0486 1
O O21 2 0.4979 0.8745 0.6534 1
] | 3.46 | 0.0 | 0.5824 | 0.0 |
MP | SmCoSe2ClO6 | data_[Sm4Co4Se8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2471]
_cell_length_b [9.0388]
_cell_length_c [12.1024]
_cell_angle_alpha [97.4989]
_cell_angle_beta [105.5334]
_cell_angle_gamma [107.9644]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmCoSe2ClO6]
_chemical_formula_sum '[Sm4 Co4 Se8 Cl4 O24]'
_cell_volume [706.6589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.1669 0.3814 0.4348 1
Sm Sm1 2 0.1822 0.9025 0.9364 1
Co Co2 2 0.0790 0.6155 0.1556 1
Co Co3 2 0.0949 0.0983 0.6522 1
Se Se4 2 0.2431 0.0140 0.2505 1
Se Se5 2 0.2665 0.6040 0.7422 1
Se Se6 2 0.4636 0.7327 0.4095 1
Se Se7 2 0.4810 0.2530 0.9224 1
Cl Cl8 2 0.1282 0.3767 0.0504 1
Cl Cl9 2 0.1590 0.8900 0.5323 1
O O10 2 0.0970 0.4969 0.6020 1
O O11 2 0.1014 0.8272 0.2634 1
O O12 2 0.1116 0.0167 0.1078 1
O O13 2 0.1231 0.7263 0.7577 1
O O14 2 0.1312 0.1138 0.3284 1
O O15 2 0.2091 0.4856 0.8358 1
O O16 2 0.2691 0.5697 0.3049 1
O O17 2 0.2786 0.0961 0.8172 1
O O18 2 0.3093 0.7782 0.1064 1
O O19 2 0.3114 0.2812 0.6124 1
O O20 2 0.4720 0.6403 0.5264 1
O O21 2 0.4862 0.1511 0.0355 1
] | 2.737 | 0.002 | 0.5266 | 0.0042 |
MP | KH3SO6 | data_[K8H24S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4844]
_cell_length_b [7.7496]
_cell_length_c [7.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KH3SO6]
_chemical_formula_sum '[K8 H24 S8 O48]'
_cell_volume [1083.5745]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1806 0.3786 0.3769 1
H H1 8 0.0425 0.3244 0.0432 1
H H2 8 0.0457 0.1313 0.3773 1
H H3 8 0.0498 0.1893 0.5737 1
S S4 8 0.1526 0.1400 0.8549 1
O O5 8 0.0397 0.2334 0.4534 1
O O6 8 0.0809 0.0872 0.7887 1
O O7 8 0.0927 0.3786 0.0381 1
O O8 8 0.1394 0.2257 0.0544 1
O O9 8 0.1854 0.2748 0.7479 1
O O10 8 0.2007 0.0002 0.4078 1
] | 4.585 | 0.035 | 0.6515 | 0.0411 |
MP | HoNO4 | data_[Ho4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [10.0318]
_cell_length_b [5.4567]
_cell_length_c [5.6009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [HoNO4]
_chemical_formula_sum '[Ho4 N4 O16]'
_cell_volume [306.5977]
_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 0.1129 0.2500 0.5412 1
N N1 4 0.3330 0.2500 0.9174 1
O O2 8 0.2724 0.0508 0.8485 1
O O3 4 0.0000 0.0000 0.2797 1
O O4 4 0.4355 0.2500 0.0307 1
] | 2.746 | 0.021 | 0.5274 | 0.0275 |
MP | InPO6 | data_[In4P4O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3624]
_cell_length_b [9.1467]
_cell_length_c [10.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InPO6]
_chemical_formula_sum '[In4 P4 O24]'
_cell_volume [475.4180]
_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 0.1104 0.1837 0.6767 1
P P1 4 0.2704 0.6417 0.1461 1
O O2 4 0.0181 0.5071 0.7319 1
O O3 4 0.0303 0.6356 0.2131 1
O O4 4 0.1376 0.7482 0.0254 1
O O5 4 0.2978 0.0140 0.6042 1
O O6 4 0.4778 0.2046 0.2406 1
O O7 4 0.4911 0.0612 0.9742 1
] | 1.612 | 0.486 | 0.4086 | 0.2903 |
MP | Te6IrI3 | data_[Te36Ir6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [16.5570]
_cell_length_b [16.5570]
_cell_length_c [10.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6IrI3]
_chemical_formula_sum '[Te36 Ir6 I18]'
_cell_volume [2385.7179]
_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
[
Te Te0 36 0.0685 0.1531 0.0963 1
Ir Ir1 6 0.0000 0.0000 0.2500 1
I I2 18 0.0000 0.2570 0.7500 1
] | 0.989 | 0.053 | 0.3129 | 0.0569 |
MP | KY3F10 | data_[K8Y24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7154]
_cell_length_b [11.7154]
_cell_length_c [11.7154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KY3F10]
_chemical_formula_sum '[K8 Y24 F80]'
_cell_volume [1607.9391]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Y Y1 24 0.0000 0.0000 0.2404 1
F F2 48 0.0000 0.1649 0.3351 1
F F3 32 0.1115 0.1115 0.8885 1
] | 6.941 | 0.0 | 0.7561 | 0.0 |
MP | Li6NbFe5O12 | data_[Li12Nb2Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.2013]
_cell_length_b [9.0362]
_cell_length_c [10.3101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6NbFe5O12]
_chemical_formula_sum '[Li12 Nb2 Fe10 O24]'
_cell_volume [479.4538]
_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 0.1284 0.1714 0.7577 1
Li Li1 4 0.3780 0.3246 0.2471 1
Li Li2 2 0.1144 0.5000 0.7479 1
Li Li3 2 0.3825 0.0000 0.2425 1
Nb Nb4 2 0.4782 0.5000 0.0010 1
Fe Fe5 4 0.0016 0.1658 0.5010 1
Fe Fe6 4 0.0041 0.3345 0.9999 1
Fe Fe7 2 0.4998 0.0000 0.4971 1
O O8 4 0.1312 0.3315 0.3874 1
O O9 4 0.1812 0.1613 0.1143 1
O O10 4 0.3129 0.3431 0.8775 1
O O11 4 0.3696 0.1663 0.6127 1
O O12 2 0.1334 0.0000 0.3895 1
O O13 2 0.2162 0.5000 0.1256 1
O O14 2 0.2943 0.0000 0.8918 1
O O15 2 0.3669 0.5000 0.6091 1
] | 1.734 | 0.065 | 0.4241 | 0.0667 |
MP | Ho2Ni(B2O5)2 | data_[Ho4Ni2B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5401]
_cell_length_b [7.2713]
_cell_length_c [9.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2Ni(B2O5)2]
_chemical_formula_sum '[Ho4 Ni2 B8 O20]'
_cell_volume [310.8129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0043 0.6012 0.1648 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
B B2 4 0.4647 0.5960 0.6611 1
B B3 4 0.4705 0.2354 0.5850 1
O O4 4 0.2222 0.0957 0.8333 1
O O5 4 0.2486 0.1088 0.5394 1
O O6 4 0.3214 0.0920 0.1429 1
O O7 4 0.3281 0.6701 0.7951 1
O O8 4 0.3337 0.7071 0.5375 1
] | 3.532 | 0.0 | 0.5874 | 0.0 |
MP | Na3LiV4O12 | data_[Na6Li2V8O24]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.6012]
_cell_length_b [9.4228]
_cell_length_c [5.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na3LiV4O12]
_chemical_formula_sum '[Na6 Li2 V8 O24]'
_cell_volume [558.7964]
_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 0.0845 0.0000 1
Na Na1 2 0.0000 0.2886 0.5000 1
Na Na2 2 0.0000 0.7115 0.0000 1
Li Li3 2 0.0000 0.9102 0.5000 1
V V4 4 0.2092 0.5928 0.4957 1
V V5 4 0.2116 0.4097 0.9999 1
O O6 4 0.1206 0.8993 0.8945 1
O O7 4 0.1229 0.0963 0.4168 1
O O8 4 0.1424 0.7556 0.4402 1
O O9 4 0.1448 0.4965 0.2134 1
O O10 4 0.1469 0.2476 0.9352 1
O O11 4 0.1486 0.5048 0.7155 1
] | 3.157 | 0.012 | 0.5604 | 0.0176 |
MP | RbNa8(GaP2)3 | data_[Rb4Na32Ga12P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.4507]
_cell_length_b [4.7427]
_cell_length_c [16.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNa8(GaP2)3]
_chemical_formula_sum '[Rb4 Na32 Ga12 P24]'
_cell_volume [1755.4434]
_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 0.0005 0.2500 0.6920 1
Na Na1 4 0.0394 0.2500 0.9432 1
Na Na2 4 0.0520 0.2500 0.4675 1
Na Na3 4 0.0566 0.2500 0.1490 1
Na Na4 4 0.1593 0.7500 0.4199 1
Na Na5 4 0.1629 0.7500 0.1999 1
Na Na6 4 0.1809 0.2500 0.8073 1
Na Na7 4 0.1809 0.2500 0.5779 1
Na Na8 4 0.1921 0.2500 0.0436 1
Ga Ga9 4 0.1271 0.7500 0.6906 1
Ga Ga10 4 0.1355 0.7500 0.9308 1
Ga Ga11 4 0.2164 0.2500 0.3092 1
P P12 4 0.0761 0.7500 0.8153 1
P P13 4 0.0829 0.7500 0.5658 1
P P14 4 0.0898 0.7500 0.0544 1
P P15 4 0.1155 0.2500 0.3080 1
P P16 4 0.2316 0.7500 0.6869 1
P P17 4 0.2385 0.7500 0.9357 1
] | 0.904 | 0.0 | 0.2969 | 0.0 |
MP | KCa2Be2Al(Si2O5)6 | data_[K4Ca8Be8Al4Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [10.4849]
_cell_length_b [18.1483]
_cell_length_c [14.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [KCa2Be2Al(Si2O5)6]
_chemical_formula_sum '[K4 Ca8 Be8 Al4 Si48 O120]'
_cell_volume [2681.9714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2498 1
Ca Ca1 8 0.0124 0.3377 0.2501 1
Be Be2 4 0.0000 0.5000 0.2497 1
Be Be3 4 0.2500 0.2500 0.2506 1
Al Al4 4 0.2500 0.2500 0.7497 1
Si Si5 8 0.0861 0.1683 0.8922 1
Si Si6 8 0.0878 0.1711 0.1134 1
Si Si7 8 0.1985 0.4580 0.8884 1
Si Si8 8 0.2037 0.4586 0.1108 1
Si Si9 8 0.2085 0.1263 0.3871 1
Si Si10 8 0.2085 0.1264 0.6081 1
O O11 8 0.0540 0.1336 0.3693 1
O O12 8 0.0589 0.1423 0.6342 1
O O13 8 0.0806 0.4426 0.8183 1
O O14 8 0.0862 0.4448 0.1818 1
O O15 8 0.0956 0.1956 0.0017 1
O O16 8 0.1145 0.2381 0.8223 1
O O17 8 0.1231 0.2382 0.1829 1
O O18 8 0.1584 0.4515 0.0002 1
O O19 8 0.1779 0.0987 0.1311 1
O O20 8 0.1867 0.1022 0.8680 1
O O21 8 0.2009 0.3239 0.6770 1
O O22 8 0.2112 0.3213 0.3176 1
O O23 8 0.2294 0.0392 0.6296 1
O O24 8 0.2353 0.0385 0.3679 1
O O25 8 0.2407 0.1454 0.4981 1
] | 4.869 | 0.0 | 0.6665 | 0.0 |
MP | InGaN2 | data_[In1Ga1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3993]
_cell_length_b [3.3993]
_cell_length_c [5.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [InGaN2]
_chemical_formula_sum '[In1 Ga1 N2]'
_cell_volume [55.5553]
_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
[
In In0 1 0.0000 0.0000 0.9984 1
Ga Ga1 1 0.6667 0.3333 0.4954 1
N N2 1 0.0000 0.0000 0.6022 1
N N3 1 0.6667 0.3333 0.1456 1
] | 0.233 | 0.077 | 0.1209 | 0.076 |
MP | K2RbYV2O8 | data_[K2Rb1Y1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0413]
_cell_length_b [6.0413]
_cell_length_c [7.8546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbYV2O8]
_chemical_formula_sum '[K2 Rb1 Y1 V2 O8]'
_cell_volume [248.2678]
_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 0.7020 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Y Y2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2527 1
O O4 6 0.1745 0.3490 0.3291 1
O O5 2 0.3333 0.6667 0.0385 1
] | 3.384 | 0.0 | 0.577 | 0.0 |
MP | BaCa2I6 | data_[Ba4Ca8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.4082]
_cell_length_b [27.4408]
_cell_length_c [8.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba4 Ca8 I24]'
_cell_volume [1678.6524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3783 0.7500 1
Ca Ca1 4 0.0000 0.0459 0.7500 1
Ca Ca2 4 0.0000 0.2866 0.2500 1
I I3 8 0.2313 0.0342 0.0669 1
I I4 8 0.2435 0.3714 0.1059 1
I I5 8 0.2444 0.2107 0.0581 1
] | 3.808 | 0.047 | 0.6057 | 0.0518 |
MP | Zn2H10Cl4O5 | data_[Zn8H40Cl16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4124]
_cell_length_b [10.0257]
_cell_length_c [15.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2H10Cl4O5]
_chemical_formula_sum '[Zn8 H40 Cl16 O20]'
_cell_volume [1125.4085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1219 0.2314 0.6446 1
Zn Zn1 4 0.3740 0.7282 0.6547 1
H H2 4 0.0025 0.6603 0.6131 1
H H3 4 0.0134 0.6816 0.1115 1
H H4 4 0.2570 0.5507 0.7696 1
H H5 4 0.2646 0.5979 0.2732 1
H H6 4 0.2710 0.5832 0.5058 1
H H7 4 0.2880 0.6025 0.0137 1
H H8 4 0.3804 0.0193 0.0762 1
H H9 4 0.4426 0.6255 0.8153 1
H H10 4 0.4494 0.5470 0.2478 1
H H11 4 0.4946 0.6516 0.0298 1
Cl Cl12 4 0.0628 0.5807 0.3702 1
Cl Cl13 4 0.0732 0.5502 0.8854 1
Cl Cl14 4 0.2807 0.2186 0.7953 1
Cl Cl15 4 0.3470 0.2441 0.5701 1
O O16 4 0.0809 0.7357 0.6060 1
O O17 4 0.3651 0.6237 0.2465 1
O O18 4 0.3701 0.5764 0.5617 1
O O19 4 0.3762 0.5806 0.7597 1
O O20 4 0.4016 0.6255 0.0609 1
] | 4.262 | 0.031 | 0.6334 | 0.0374 |
MP | Cu2Ag5Se4NO15 | data_[Cu2Ag5Se4N1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2029]
_cell_length_b [7.3493]
_cell_length_c [10.6358]
_cell_angle_alpha [72.2250]
_cell_angle_beta [88.3314]
_cell_angle_gamma [86.9095]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2Ag5Se4NO15]
_chemical_formula_sum '[Cu2 Ag5 Se4 N1 O15]'
_cell_volume [386.6759]
_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
[
Cu Cu0 1 0.4985 0.9987 0.5002 1
Cu Cu1 1 0.9993 0.9998 0.0003 1
Ag Ag2 1 0.0474 0.5712 0.6832 1
Ag Ag3 1 0.4939 0.7013 0.8637 1
Ag Ag4 1 0.5061 0.3010 0.1351 1
Ag Ag5 1 0.9537 0.4158 0.3105 1
Ag Ag6 1 0.9999 0.4997 1.0000 1
Se Se7 1 0.0072 0.9695 0.3252 1
Se Se8 1 0.4767 0.7461 0.1661 1
Se Se9 1 0.5267 0.2537 0.8340 1
Se Se10 1 0.9888 0.0306 0.6738 1
N N11 1 0.5127 0.5105 0.5026 1
O O12 1 0.0804 0.0806 0.1598 1
O O13 1 0.1903 0.1089 0.3919 1
O O14 1 0.2167 0.3048 0.8797 1
O O15 1 0.2927 0.9223 0.6657 1
O O16 1 0.3191 0.8307 0.0131 1
O O17 1 0.3450 0.6421 0.5064 1
O O18 1 0.3666 0.5179 0.2296 1
O O19 1 0.4609 0.3371 0.5479 1
O O20 1 0.6432 0.4807 0.7737 1
O O21 1 0.6786 0.1676 0.9886 1
O O22 1 0.7058 0.0818 0.3356 1
O O23 1 0.7339 0.5611 0.4541 1
O O24 1 0.7852 0.6988 0.1172 1
O O25 1 0.8066 0.8901 0.6077 1
O O26 1 0.9167 0.9217 0.8397 1
] | 0.525 | 0.0 | 0.2117 | 0.0 |
MP | LiVCrP2(HO5)2 | data_[Li1V1Cr1P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
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 [P1]
_cell_length_a [5.2555]
_cell_length_b [5.3188]
_cell_length_c [7.3818]
_cell_angle_alpha [106.0676]
_cell_angle_beta [109.4086]
_cell_angle_gamma [98.4832]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCrP2(HO5)2]
_chemical_formula_sum '[Li1 V1 Cr1 P2 H2 O10]'
_cell_volume [180.3685]
_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 0.1955 0.5739 0.1345 1
V V1 1 0.0024 0.0035 0.5063 1
Cr Cr2 1 0.0003 0.9924 0.9991 1
P P3 1 0.3318 0.6543 0.7728 1
P P4 1 0.6779 0.3461 0.2322 1
H H5 1 0.3495 0.0418 0.3413 1
H H6 1 0.6615 0.0059 0.6744 1
O O7 1 0.1388 0.6787 0.8916 1
O O8 1 0.1482 0.9415 0.2771 1
O O9 1 0.2606 0.3501 0.6351 1
O O10 1 0.2860 0.8280 0.6305 1
O O11 1 0.3688 0.2608 0.0819 1
O O12 1 0.6369 0.7404 0.9216 1
O O13 1 0.7100 0.1730 0.3743 1
O O14 1 0.7343 0.6523 0.3562 1
O O15 1 0.8671 0.0418 0.7247 1
O O16 1 0.8821 0.3171 0.1239 1
] | 1.523 | 0.011 | 0.3968 | 0.0164 |
MP | CaH12S2O9 | data_[Ca2H24S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8155]
_cell_length_b [7.4852]
_cell_length_c [11.3561]
_cell_angle_alpha [72.0947]
_cell_angle_beta [81.9908]
_cell_angle_gamma [86.8779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH12S2O9]
_chemical_formula_sum '[Ca2 H24 S4 O18]'
_cell_volume [465.7676]
_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 0.4147 0.1078 0.7348 1
H H1 2 0.0364 0.2749 0.5860 1
H H2 2 0.0618 0.4352 0.6448 1
H H3 2 0.1407 0.8480 0.1845 1
H H4 2 0.1450 0.3152 0.8966 1
H H5 2 0.2042 0.1219 0.9965 1
H H6 2 0.2450 0.7263 0.8952 1
H H7 2 0.3163 0.8442 0.0663 1
H H8 2 0.3353 0.7826 0.5271 1
H H9 2 0.3582 0.5353 0.2597 1
H H10 2 0.4143 0.1684 0.4547 1
H H11 2 0.4693 0.4672 0.3846 1
H H12 2 0.4825 0.2733 0.1017 1
S S13 2 0.0496 0.1999 0.3180 1
S S14 2 0.1147 0.3940 0.1474 1
O O15 2 0.0202 0.7004 0.5871 1
O O16 2 0.0694 0.2975 0.6628 1
O O17 2 0.1416 0.9218 0.6829 1
O O18 2 0.1953 0.1846 0.9072 1
O O19 2 0.2674 0.0882 0.3458 1
O O20 2 0.2807 0.9091 0.1308 1
O O21 2 0.3708 0.7962 0.9112 1
O O22 2 0.4596 0.5753 0.3088 1
O O23 2 0.4975 0.2326 0.5000 1
] | 4.131 | 0.053 | 0.6257 | 0.0569 |
MP | CdInBr3 | data_[Cd4In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6009]
_cell_length_b [4.1991]
_cell_length_c [15.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdInBr3]
_chemical_formula_sum '[Cd4 In4 Br12]'
_cell_volume [632.1867]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1671 0.2500 0.4437 1
In In1 4 0.0585 0.7500 0.1777 1
Br Br2 4 0.0225 0.2500 0.6036 1
Br Br3 4 0.1659 0.2500 0.0057 1
Br Br4 4 0.2121 0.7500 0.7867 1
] | 2.221 | 0.008 | 0.4786 | 0.0128 |
MP | Li4Fe2SiO7 | data_[Li4Fe2Si1O7]
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
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 [4.9835]
_cell_length_b [5.0385]
_cell_length_c [5.1199]
_cell_angle_alpha [95.3682]
_cell_angle_beta [100.4904]
_cell_angle_gamma [101.8175]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Fe2SiO7]
_chemical_formula_sum '[Li4 Fe2 Si1 O7]'
_cell_volume [122.5814]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0750 0.6513 0.7943 1
Li Li1 2 0.3584 0.2455 0.9500 1
Fe Fe2 2 0.1993 0.9180 0.3411 1
Si Si3 1 0.5000 0.5000 0.5000 1
O O4 2 0.1687 0.2762 0.5609 1
O O5 2 0.3059 0.5815 0.1941 1
O O6 2 0.4370 0.8018 0.6767 1
O O7 1 0.0000 0.0000 0.0000 1
] | 1.854 | 0.073 | 0.4385 | 0.0729 |
MP | Mo6PbI14 | data_[Mo24Pb4I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [14.8501]
_cell_length_b [14.8501]
_cell_length_c [14.8501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Mo6PbI14]
_chemical_formula_sum '[Mo24 Pb4 I56]'
_cell_volume [3274.8107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 24 0.1282 0.2752 0.7816 1
Pb Pb1 4 0.2500 0.2500 0.2500 1
I I2 24 0.0560 0.3180 0.1671 1
I I3 24 0.0650 0.1832 0.6308 1
I I4 8 0.1167 0.1167 0.8833 1
] | 1.93 | 0.0 | 0.4473 | 0.0 |
MP | Na4SnO4 | data_[Na8Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9534]
_cell_length_b [5.9664]
_cell_length_c [8.9650]
_cell_angle_alpha [82.3589]
_cell_angle_beta [71.1197]
_cell_angle_gamma [68.5621]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4SnO4]
_chemical_formula_sum '[Na8 Sn2 O8]'
_cell_volume [280.4216]
_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 0.0184 0.2639 0.4358 1
Na Na1 2 0.1128 0.7199 0.1946 1
Na Na2 2 0.2554 0.2432 0.0076 1
Na Na3 2 0.4361 0.2491 0.5954 1
Sn Sn4 2 0.3410 0.7219 0.7651 1
O O5 2 0.1267 0.5170 0.8049 1
O O6 2 0.2007 0.9854 0.6213 1
O O7 2 0.3209 0.4774 0.3710 1
O O8 2 0.3510 0.8405 0.9569 1
] | 2.084 | 0.0 | 0.4643 | 0.0 |
MP | Ag10Te4BrCl | data_[Ag40Te16Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.1276]
_cell_length_b [7.7441]
_cell_length_c [20.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag10Te4BrCl]
_chemical_formula_sum '[Ag40 Te16 Br4 Cl4]'
_cell_volume [1551.5782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0093 0.1257 0.4275 1
Ag Ag1 4 0.0534 0.7064 0.3521 1
Ag Ag2 4 0.1514 0.1963 0.3536 1
Ag Ag3 4 0.1759 0.6258 0.6009 1
Ag Ag4 4 0.1773 0.0635 0.7504 1
Ag Ag5 4 0.2536 0.0068 0.6409 1
Ag Ag6 4 0.3473 0.6290 0.4270 1
Ag Ag7 4 0.3707 0.1439 0.2502 1
Ag Ag8 4 0.4657 0.0077 0.8564 1
Ag Ag9 4 0.4777 0.6240 0.8999 1
Te Te10 4 0.0803 0.2172 0.0885 1
Te Te11 4 0.1143 0.7123 0.7500 1
Te Te12 4 0.4029 0.2138 0.4117 1
Te Te13 4 0.4381 0.7357 0.7497 1
Br Br14 4 0.2458 0.0249 0.9992 1
Cl Cl15 4 0.2477 0.5179 0.9981 1
] | 0.221 | 0.002 | 0.1163 | 0.0042 |
MP | Li2Cr2(SO4)3 | data_[Li8Cr8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7317]
_cell_length_b [8.6635]
_cell_length_c [9.2742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cr2(SO4)3]
_chemical_formula_sum '[Li8 Cr8 S12 O48]'
_cell_volume [961.1024]
_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 0.2320 0.0953 0.5499 1
Cr Cr1 8 0.1172 0.2493 0.0199 1
S S2 8 0.1502 0.3951 0.6758 1
S S3 4 0.0000 0.0536 0.2500 1
O O4 8 0.0318 0.3684 0.6215 1
O O5 8 0.0573 0.1474 0.1837 1
O O6 8 0.0884 0.0461 0.8848 1
O O7 8 0.1751 0.4355 0.1851 1
O O8 8 0.1868 0.3165 0.5691 1
O O9 8 0.2172 0.3427 0.8540 1
] | 2.35 | 0.049 | 0.4914 | 0.0535 |
MP | SbPS4 | data_[Sb12P12S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3875]
_cell_length_b [13.8316]
_cell_length_c [23.7876]
_cell_angle_alpha [89.8519]
_cell_angle_beta [89.9609]
_cell_angle_gamma [88.3998]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbPS4]
_chemical_formula_sum '[Sb12 P12 S48]'
_cell_volume [2100.7869]
_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
[
Sb Sb0 2 0.1199 0.5032 0.6825 1
Sb Sb1 2 0.1396 0.2231 0.9101 1
Sb Sb2 2 0.1518 0.0230 0.6565 1
Sb Sb3 2 0.3489 0.0029 0.1829 1
Sb Sb4 2 0.3630 0.7234 0.4104 1
Sb Sb5 2 0.3763 0.5234 0.1569 1
P P6 2 0.1045 0.5605 0.8230 1
P P7 2 0.1279 0.2050 0.5575 1
P P8 2 0.1384 0.9849 0.8688 1
P P9 2 0.3577 0.0605 0.3235 1
P P10 2 0.3787 0.7054 0.0579 1
P P11 2 0.3941 0.4850 0.3692 1
S S12 2 0.0404 0.4222 0.8012 1
S S13 2 0.0531 0.2411 0.6381 1
S S14 2 0.0585 0.0870 0.8103 1
S S15 2 0.1279 0.0872 0.1071 1
S S16 2 0.1425 0.7929 0.4908 1
S S17 2 0.1527 0.0752 0.3894 1
S S18 2 0.1697 0.7967 0.0176 1
S S19 2 0.1705 0.3686 0.1518 1
S S20 2 0.1983 0.3790 0.3435 1
S S21 2 0.2163 0.1262 0.2536 1
S S22 2 0.2372 0.6267 0.7532 1
S S23 2 0.2483 0.5559 0.4366 1
S S24 2 0.2495 0.5685 0.0595 1
S S25 2 0.2733 0.0681 0.5591 1
S S26 2 0.2746 0.0556 0.9364 1
S S27 2 0.3075 0.5749 0.8889 1
S S28 2 0.3265 0.2961 0.5171 1
S S29 2 0.3312 0.5869 0.6064 1
S S30 2 0.3473 0.8791 0.8429 1
S S31 2 0.3512 0.2927 0.9906 1
S S32 2 0.3764 0.8682 0.6516 1
S S33 2 0.4391 0.9222 0.3017 1
S S34 2 0.4494 0.7412 0.1385 1
S S35 2 0.4621 0.5869 0.3105 1
] | 2.196 | 0.0 | 0.476 | 0.0 |
MP | MgCr3Se2(SO6)4 | data_[Mg1Cr3Se2S4O24]
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
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4149]
_cell_length_b [8.4304]
_cell_length_c [8.9395]
_cell_angle_alpha [62.3189]
_cell_angle_beta [62.3862]
_cell_angle_gamma [60.0722]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCr3Se2(SO6)4]
_chemical_formula_sum '[Mg1 Cr3 Se2 S4 O24]'
_cell_volume [463.9874]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.8504 0.8615 0.4327 1
Cr Cr1 1 0.1571 0.1540 0.5456 1
Cr Cr2 1 0.3559 0.3485 0.9356 1
Cr Cr3 1 0.6398 0.6465 0.0713 1
Se Se4 1 0.0441 0.7474 0.7471 1
Se Se5 1 0.7459 0.4628 0.7451 1
S S6 1 0.2560 0.5323 0.2475 1
S S7 1 0.4627 0.0399 0.7501 1
S S8 1 0.5293 0.9624 0.2514 1
S S9 1 0.9614 0.2601 0.2510 1
O O10 1 0.0136 0.9782 0.6992 1
O O11 1 0.0244 0.7072 0.5946 1
O O12 1 0.0578 0.6635 0.2905 1
O O13 1 0.1057 0.3113 0.0800 1
O O14 1 0.2635 0.6083 0.7682 1
O O15 1 0.2904 0.3390 0.3898 1
O O16 1 0.3111 0.4992 0.0785 1
O O17 1 0.3291 0.0190 0.6977 1
O O18 1 0.3378 0.9839 0.3949 1
O O19 1 0.3668 0.2302 0.7798 1
O O20 1 0.3875 0.6108 0.2325 1
O O21 1 0.4822 0.8860 0.9201 1
O O22 1 0.4982 0.1035 0.0811 1
O O23 1 0.6029 0.7674 0.2396 1
O O24 1 0.6179 0.3468 0.7710 1
O O25 1 0.6472 0.0257 0.6113 1
O O26 1 0.6629 0.9886 0.2902 1
O O27 1 0.7011 0.4741 0.9432 1
O O28 1 0.7017 0.6705 0.5908 1
O O29 1 0.7666 0.3957 0.2384 1
O O30 1 0.8803 0.7058 0.9445 1
O O31 1 0.9804 0.0632 0.2955 1
O O32 1 0.9812 0.3179 0.6987 1
O O33 1 0.9870 0.2891 0.3925 1
] | 0.142 | 0.006 | 0.0839 | 0.0101 |
MP | TlCu2H(SeO5)2 | data_[Tl2Cu4H2Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9675]
_cell_length_b [6.2342]
_cell_length_c [8.9057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu2H(SeO5)2]
_chemical_formula_sum '[Tl2 Cu4 H2 Se4 O20]'
_cell_volume [447.3555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.2500 0.2500 0.5000 1
H H2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.0559 0.5000 0.7660 1
O O4 8 0.0678 0.2747 0.2852 1
O O5 4 0.1513 0.0000 0.5395 1
O O6 4 0.1655 0.5000 0.9704 1
O O7 4 0.1690 0.5000 0.6606 1
] | 0.528 | 0.047 | 0.2125 | 0.0518 |
MP | RbCS(OF)3 | data_[Rb16C16S16O48F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.2700]
_cell_length_b [24.2211]
_cell_length_c [5.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbCS(OF)3]
_chemical_formula_sum '[Rb16 C16 S16 O48 F48]'
_cell_volume [2537.5670]
_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
[
Rb Rb0 4 0.0264 0.3743 0.5059 1
Rb Rb1 4 0.1560 0.2454 0.5110 1
Rb Rb2 4 0.4904 0.3776 0.4917 1
Rb Rb3 2 0.1274 0.0000 0.4842 1
Rb Rb4 2 0.1788 0.5000 0.5094 1
C C5 4 0.2485 0.1129 0.1618 1
C C6 4 0.2726 0.3471 0.1105 1
C C7 4 0.4191 0.2115 0.8828 1
C C8 2 0.3711 0.5000 0.8323 1
C C9 2 0.4211 0.0000 0.8080 1
S S10 4 0.1542 0.1183 0.0844 1
S S11 4 0.1861 0.3776 0.0529 1
S S12 4 0.4966 0.2563 0.9057 1
S S13 2 0.0126 0.5000 0.9638 1
S S14 2 0.4653 0.5000 0.8864 1
O O15 4 0.0045 0.2408 0.6365 1
O O16 4 0.0212 0.4491 0.1146 1
O O17 4 0.0488 0.2756 0.0761 1
O O18 4 0.1329 0.0676 0.9415 1
O O19 4 0.1378 0.1206 0.3415 1
O O20 4 0.1410 0.1694 0.9362 1
O O21 4 0.1531 0.3496 0.8148 1
O O22 4 0.1613 0.3626 0.2832 1
O O23 4 0.1973 0.4367 0.0266 1
O O24 4 0.4776 0.3087 0.0076 1
O O25 4 0.4843 0.4489 0.0293 1
O O26 2 0.0452 0.5000 0.7420 1
O O27 2 0.4776 0.5000 0.6226 1
F F28 4 0.2697 0.0724 0.3383 1
F F29 4 0.2721 0.1012 0.9466 1
F F30 4 0.2724 0.2950 0.2107 1
F F31 4 0.2771 0.1613 0.2624 1
F F32 4 0.2945 0.3431 0.8865 1
F F33 4 0.3183 0.3775 0.2798 1
F F34 4 0.3440 0.4547 0.6956 1
F F35 4 0.3609 0.2396 0.8018 1
F F36 4 0.4058 0.0455 0.6555 1
F F37 4 0.4177 0.1880 0.1157 1
F F38 4 0.4190 0.1688 0.7123 1
F F39 2 0.3516 0.5000 0.0609 1
F F40 2 0.3814 0.0000 0.9832 1
] | 5.564 | 0.141 | 0.7 | 0.1204 |
MP | Li5Cr2Fe3(PO4)6 | data_[Li5Cr2Fe3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [P1]
_cell_length_a [8.4312]
_cell_length_b [8.6043]
_cell_length_c [8.8182]
_cell_angle_alpha [60.9426]
_cell_angle_beta [61.5722]
_cell_angle_gamma [62.2200]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Cr2Fe3(PO4)6]
_chemical_formula_sum '[Li5 Cr2 Fe3 P6 O24]'
_cell_volume [468.2498]
_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 0.1426 0.8149 0.3299 1
Li Li1 1 0.1537 0.1604 0.1693 1
Li Li2 1 0.2463 0.6437 0.8568 1
Li Li3 1 0.3365 0.1478 0.8190 1
Li Li4 1 0.8055 0.3302 0.1500 1
Cr Cr5 1 0.5060 0.5013 0.4943 1
Cr Cr6 1 0.9946 0.0047 0.0026 1
Fe Fe7 1 0.3552 0.3441 0.3442 1
Fe Fe8 1 0.6479 0.6446 0.6432 1
Fe Fe9 1 0.8525 0.8596 0.8504 1
P P10 1 0.0523 0.4640 0.7460 1
P P11 1 0.2483 0.9429 0.5449 1
P P12 1 0.4460 0.7423 0.0343 1
P P13 1 0.5549 0.2419 0.9523 1
P P14 1 0.7447 0.0449 0.4614 1
P P15 1 0.9433 0.5471 0.2498 1
O O16 1 0.0341 0.6103 0.8109 1
O O17 1 0.0474 0.2716 0.9029 1
O O18 1 0.0972 0.9215 0.7414 1
O O19 1 0.1072 0.4966 0.3150 1
O O20 1 0.1879 0.9656 0.3980 1
O O21 1 0.2547 0.9055 0.0507 1
O O22 1 0.2551 0.4279 0.5975 1
O O23 1 0.3105 0.1060 0.5013 1
O O24 1 0.3998 0.1770 0.9822 1
O O25 1 0.4034 0.7434 0.5811 1
O O26 1 0.4247 0.5910 0.2305 1
O O27 1 0.4703 0.6748 0.8901 1
O O28 1 0.5164 0.2985 0.1117 1
O O29 1 0.5695 0.4097 0.7675 1
O O30 1 0.5960 0.2480 0.4239 1
O O31 1 0.6147 0.8024 0.9825 1
O O32 1 0.6610 0.8955 0.5136 1
O O33 1 0.7483 0.5769 0.4072 1
O O34 1 0.7536 0.0870 0.9334 1
O O35 1 0.8036 0.0106 0.6171 1
O O36 1 0.8962 0.5339 0.6664 1
O O37 1 0.9071 0.0509 0.2756 1
O O38 1 0.9484 0.7379 0.0846 1
O O39 1 0.9625 0.4000 0.1897 1
] | 1.107 | 0.104 | 0.3337 | 0.0957 |
MP | Li4TiV3O8 | data_[Li8Ti2V6O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3087]
_cell_length_b [6.0082]
_cell_length_c [6.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4TiV3O8]
_chemical_formula_sum '[Li8 Ti2 V6 O16]'
_cell_volume [304.0974]
_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 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.0000 0.0000 0.5000 1
V V4 4 0.2500 0.2500 0.5000 1
V V5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0072 0.7577 0.2702 1
O O7 4 0.2368 0.0000 0.7325 1
O O8 4 0.2497 0.5000 0.7288 1
] | 0.502 | 0.023 | 0.2056 | 0.0295 |
MP | Sn(PbO2)2 | data_[Sn4Pb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.9204]
_cell_length_b [8.9204]
_cell_length_c [6.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Sn(PbO2)2]
_chemical_formula_sum '[Sn4 Pb8 O16]'
_cell_volume [515.8310]
_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
[
Sn Sn0 4 0.0000 0.5000 0.2500 1
Pb Pb1 8 0.1435 0.1627 0.0000 1
O O2 8 0.0955 0.6236 0.0000 1
O O3 8 0.1650 0.3350 0.2500 1
] | 2.055 | 0.0 | 0.4612 | 0.0 |
MP | Ce(FeP3)4 | data_[Ce2Fe8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.7865]
_cell_length_b [7.7865]
_cell_length_c [7.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ce(FeP3)4]
_chemical_formula_sum '[Ce2 Fe8 P24]'
_cell_volume [472.0904]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
P P2 24 0.0000 0.3510 0.1515 1
] | 0.521 | 0.0 | 0.2106 | 0.0 |
MP | H2Pb4C(Cl3O2)2 | data_[H4Pb8C2Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2606]
_cell_length_b [9.3130]
_cell_length_c [16.9056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H2Pb4C(Cl3O2)2]
_chemical_formula_sum '[H4 Pb8 C2 Cl12 O8]'
_cell_volume [670.3700]
_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
[
H H0 4 0.2494 0.6669 0.0980 1
Pb Pb1 4 0.1888 0.5104 0.7320 1
Pb Pb2 2 0.2535 0.2500 0.5119 1
Pb Pb3 2 0.2610 0.2500 0.0418 1
C C4 2 0.4131 0.7500 0.2451 1
Cl Cl5 4 0.2311 0.5314 0.9120 1
Cl Cl6 4 0.2372 0.5503 0.4146 1
Cl Cl7 2 0.2560 0.7500 0.6047 1
Cl Cl8 2 0.2888 0.2500 0.2188 1
O O9 4 0.2944 0.6278 0.2225 1
O O10 2 0.2490 0.7500 0.0619 1
O O11 2 0.3251 0.2500 0.7123 1
] | 3.55 | 0.033 | 0.5886 | 0.0392 |
MP | KHgC3(SN)3 | data_[K2Hg2C6S6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [11.3988]
_cell_length_b [4.1701]
_cell_length_c [11.4573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHgC3(SN)3]
_chemical_formula_sum '[K2 Hg2 C6 S6 N6]'
_cell_volume [491.1200]
_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 0.2805 0.7500 0.4005 1
Hg Hg1 2 0.2646 0.2500 0.8504 1
C C2 2 0.0272 0.7500 0.6380 1
C C3 2 0.2028 0.2500 0.0937 1
C C4 2 0.4578 0.2500 0.7170 1
S S5 2 0.1000 0.2500 0.9377 1
S S6 2 0.1830 0.7500 0.6688 1
S S7 2 0.4964 0.2500 0.8746 1
N N8 2 0.0841 0.2500 0.3837 1
N N9 2 0.2709 0.2500 0.2057 1
N N10 2 0.4317 0.2500 0.6054 1
] | 1.892 | 0.143 | 0.443 | 0.1217 |
MP | TbNbO4 | data_[Tb4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.3668]
_cell_length_b [7.3668]
_cell_length_c [6.7196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbNbO4]
_chemical_formula_sum '[Tb4 Nb4 O16]'
_cell_volume [364.6693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1913 0.3166 1
] | 3.928 | 0.079 | 0.6133 | 0.0775 |
MP | BaNaH3Pd | data_[Ba2Na2H6Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0897]
_cell_length_b [6.0897]
_cell_length_c [6.2097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaNaH3Pd]
_chemical_formula_sum '[Ba2 Na2 H6 Pd2]'
_cell_volume [199.4303]
_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 0.3333 0.6667 0.7500 1
Na Na1 2 0.0000 0.0000 0.0000 1
H H2 6 0.1681 0.3361 0.2500 1
Pd Pd3 2 0.3333 0.6667 0.2500 1
] | 1.504 | 0.054 | 0.3942 | 0.0577 |
MP | CsNdNb2O7 | data_[Cs2Nd2Nb4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [Pmc2_1]
_cell_length_a [11.4671]
_cell_length_b [5.5002]
_cell_length_c [5.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsNdNb2O7]
_chemical_formula_sum '[Cs2 Nd2 Nb4 O14]'
_cell_volume [351.1989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.5000 0.2607 0.2486 1
Nd Nd1 2 0.0000 0.2504 0.2818 1
Nb Nb2 4 0.2003 0.2511 0.7416 1
O O3 4 0.1419 0.0339 0.0106 1
O O4 4 0.1905 0.4463 0.4263 1
O O5 4 0.3550 0.1984 0.7475 1
O O6 2 0.0000 0.3292 0.7068 1
] | 2.392 | 0.021 | 0.4954 | 0.0275 |
MP | K2SmMoPO8 | data_[K16Sm8Mo8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.0992]
_cell_length_b [12.4823]
_cell_length_c [20.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [K2SmMoPO8]
_chemical_formula_sum '[K16 Sm8 Mo8 P8 O64]'
_cell_volume [1774.3929]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0342 0.0788 0.8442 1
Sm Sm1 8 0.2500 0.1737 0.5000 1
Mo Mo2 8 0.0000 0.2500 0.1674 1
P P3 8 0.2500 0.0719 0.0000 1
O O4 16 0.0587 0.1370 0.2178 1
O O5 16 0.0805 0.1505 0.9901 1
O O6 16 0.2044 0.2185 0.6163 1
O O7 16 0.2264 0.0023 0.4387 1
] | 4.001 | 0.0 | 0.6178 | 0.0 |
MP | GaSeBr7 | data_[Ga2Se2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.0065]
_cell_length_b [6.7733]
_cell_length_c [15.3128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [GaSeBr7]
_chemical_formula_sum '[Ga2 Se2 Br14]'
_cell_volume [704.8890]
_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
[
Ga Ga0 2 0.6628 0.0021 0.0016 1
Se Se1 2 0.9488 0.4066 0.1620 1
Br Br2 2 0.1523 0.1859 0.2662 1
Br Br3 2 0.2015 0.3895 0.6323 1
Br Br4 2 0.4407 0.1331 0.8729 1
Br Br5 2 0.5921 0.1298 0.1357 1
Br Br6 2 0.6386 0.3441 0.4971 1
Br Br7 2 0.8281 0.3943 0.7642 1
Br Br8 2 0.9823 0.1261 0.0048 1
] | 2.22 | 0.024 | 0.4785 | 0.0305 |
MP | MgCdTe2 | data_[Mg1Cd1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6507]
_cell_length_b [4.6507]
_cell_length_c [6.5572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MgCdTe2]
_chemical_formula_sum '[Mg1 Cd1 Te2]'
_cell_volume [141.8243]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.2566 1
] | 2.168 | 0.003 | 0.4731 | 0.0058 |
MP | NiC4Br3N | data_[Ni2C8Br6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.3323]
_cell_length_b [6.5195]
_cell_length_c [9.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NiC4Br3N]
_chemical_formula_sum '[Ni2 C8 Br6 N2]'
_cell_volume [515.2402]
_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 2 0.0020 0.0070 0.0017 1
C C1 2 0.2254 0.3970 0.6986 1
C C2 2 0.2678 0.9058 0.5443 1
C C3 2 0.3500 0.4633 0.6844 1
C C4 2 0.4988 0.4742 0.7088 1
Br Br5 2 0.1445 0.7560 0.9434 1
Br Br6 2 0.1668 0.7920 0.3519 1
Br Br7 2 0.1999 0.2599 0.0767 1
N N8 2 0.3341 0.9777 0.6709 1
] | 0.423 | 1.119 | 0.1834 | 0.4842 |
MP | Si | data_[Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [5.4687]
_cell_length_b [5.4687]
_cell_length_c [5.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si8]'
_cell_volume [163.5532]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.5000 1
] | 0.611 | 0.0 | 0.2334 | 0.0 |
MP | ZnSi3GeH35C13BrO | data_[Zn2Si6Ge2H70C26Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [10.1142]
_cell_length_b [11.0221]
_cell_length_c [13.8293]
_cell_angle_alpha [92.2745]
_cell_angle_beta [105.6462]
_cell_angle_gamma [97.2265]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnSi3GeH35C13BrO]
_chemical_formula_sum '[Zn2 Si6 Ge2 H70 C26 Br2 O2]'
_cell_volume [1468.3868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0958 0.1315 0.0891 1
Si Si1 2 0.0896 0.7255 0.7335 1
Si Si2 2 0.2535 0.1271 0.3809 1
Si Si3 2 0.2696 0.4473 0.2611 1
Ge Ge4 2 0.1367 0.2474 0.2511 1
H H5 2 0.0273 0.5826 0.5759 1
H H6 2 0.0462 0.9952 0.4063 1
H H7 2 0.0492 0.7387 0.5472 1
H H8 2 0.1061 0.5169 0.7998 1
H H9 2 0.1134 0.9212 0.3163 1
H H10 2 0.1172 0.5289 0.1103 1
H H11 2 0.1299 0.5774 0.3374 1
H H12 2 0.1468 0.1610 0.8365 1
H H13 2 0.1530 0.3125 0.8889 1
H H14 2 0.1741 0.6353 0.8989 1
H H15 2 0.1841 0.9444 0.7201 1
H H16 2 0.1965 0.6665 0.6006 1
H H17 2 0.2009 0.9277 0.4470 1
H H18 2 0.2132 0.2326 0.5327 1
H H19 2 0.2264 0.9072 0.8481 1
H H20 2 0.2523 0.4626 0.0776 1
H H21 2 0.2656 0.5302 0.4329 1
H H22 2 0.2721 0.6026 0.8140 1
H H23 2 0.2882 0.6098 0.1456 1
H H24 2 0.3033 0.6484 0.3564 1
H H25 2 0.3175 0.8528 0.7649 1
H H26 2 0.3445 0.2460 0.7869 1
H H27 2 0.3567 0.1496 0.5660 1
H H28 2 0.3758 0.2953 0.5163 1
H H29 2 0.3796 0.3748 0.8747 1
H H30 2 0.3938 0.0284 0.2841 1
H H31 2 0.3976 0.0824 0.0443 1
H H32 2 0.4393 0.2384 0.0943 1
H H33 2 0.4422 0.7290 0.0307 1
H H34 2 0.4659 0.0280 0.4162 1
H H35 2 0.4807 0.1279 0.9039 1
H H36 2 0.4817 0.4667 0.6948 1
H H37 2 0.4920 0.1646 0.3553 1
H H38 2 0.4935 0.3824 0.2458 1
H H39 2 0.4955 0.4034 0.3743 1
C C40 2 0.0890 0.6731 0.6017 1
C C41 2 0.1416 0.9790 0.3875 1
C C42 2 0.1667 0.6087 0.8201 1
C C43 2 0.2135 0.2360 0.8891 1
C C44 2 0.2154 0.8723 0.7704 1
C C45 2 0.2274 0.5179 0.1364 1
C C46 2 0.2383 0.5603 0.3562 1
C C47 2 0.3044 0.2100 0.5109 1
C C48 2 0.3513 0.2744 0.8654 1
C C49 2 0.3922 0.1780 0.0248 1
C C50 2 0.4168 0.0840 0.3560 1
C C51 2 0.4586 0.2108 0.9402 1
C C52 2 0.4622 0.4398 0.3001 1
Br Br53 2 0.1213 0.9026 0.0614 1
O O54 2 0.2469 0.1946 0.9905 1
] | 3.432 | 0.109 | 0.5804 | 0.0992 |
MP | Ru3C10I2O9 | data_[Ru12C40I8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [24.1816]
_cell_length_b [8.4260]
_cell_length_c [9.3748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ru3C10I2O9]
_chemical_formula_sum '[Ru12 C40 I8 O36]'
_cell_volume [1910.1532]
_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
[
Ru Ru0 4 0.0813 0.7121 0.0568 1
Ru Ru1 4 0.0950 0.8579 0.3433 1
Ru Ru2 4 0.2011 0.7452 0.1249 1
C C3 4 0.0014 0.7240 0.0538 1
C C4 4 0.0391 0.7092 0.3866 1
C C5 4 0.0428 0.0078 0.2781 1
C C6 4 0.0858 0.5254 0.1422 1
C C7 4 0.0873 0.9587 0.9871 1
C C8 4 0.0915 0.6413 0.8616 1
C C9 4 0.1060 0.9373 0.5337 1
C C10 4 0.2031 0.5349 0.0556 1
C C11 4 0.2049 0.8291 0.9385 1
C C12 4 0.2216 0.2669 0.6746 1
I I13 4 0.1760 0.6282 0.3979 1
I I14 4 0.1821 0.0498 0.2411 1
O O15 4 0.0040 0.6224 0.4180 1
O O16 4 0.0098 0.0991 0.2411 1
O O17 4 0.0464 0.2794 0.5493 1
O O18 4 0.0866 0.0879 0.9477 1
O O19 4 0.0949 0.5942 0.7459 1
O O20 4 0.1106 0.9792 0.6507 1
O O21 4 0.1750 0.2797 0.6990 1
O O22 4 0.2065 0.4065 0.0122 1
O O23 4 0.2089 0.8770 0.8227 1
] | 1.952 | 0.289 | 0.4498 | 0.2033 |
MP | Ba2LuSbO6 | data_[Ba8Lu4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4270]
_cell_length_b [8.4270]
_cell_length_c [8.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LuSbO6]
_chemical_formula_sum '[Ba8 Lu4 Sb4 O24]'
_cell_volume [598.4463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2397 1
] | 3.238 | 0.0 | 0.5664 | 0.0 |
MP | NbAlO4 | data_[Nb4Al4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3037]
_cell_length_b [3.8117]
_cell_length_c [6.5693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbAlO4]
_chemical_formula_sum '[Nb4 Al4 O16]'
_cell_volume [293.3109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1046 0.0000 0.2378 1
Al Al1 4 0.2022 0.0000 0.8244 1
O O2 4 0.0572 0.0000 0.8610 1
O O3 4 0.1407 0.0000 0.5279 1
O O4 4 0.1437 0.5000 0.2041 1
O O5 4 0.2370 0.5000 0.8592 1
] | 3.384 | 0.0 | 0.577 | 0.0 |
MP | LiMnF3 | data_[Li4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.4259]
_cell_length_b [5.4259]
_cell_length_c [10.4854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [267.3343]
_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 0.3333 0.6667 0.9172 1
Mn Mn1 2 0.0000 0.0000 0.2500 1
Mn Mn2 2 0.3333 0.6667 0.2500 1
F F3 12 0.0044 0.3367 0.1388 1
] | 3.542 | 0.085 | 0.5881 | 0.082 |
MP | K4UC2Se2O15 | data_[K16U4C8Se8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.2360]
_cell_length_b [7.4478]
_cell_length_c [17.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4UC2Se2O15]
_chemical_formula_sum '[K16 U4 C8 Se8 O60]'
_cell_volume [1663.1160]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0002 0.5063 0.6460 1
K K1 4 0.1448 0.0200 0.4250 1
K K2 4 0.3724 0.1378 0.9910 1
K K3 4 0.3767 0.0845 0.7058 1
U U4 4 0.3296 0.6660 0.8046 1
Se Se5 4 0.1443 0.0545 0.7535 1
C C6 4 0.2133 0.6480 0.5813 1
C C7 4 0.2640 0.0412 0.1155 1
Se Se8 4 0.4449 0.6656 0.0586 1
O O9 4 0.0270 0.2050 0.4831 1
O O10 4 0.0540 0.6054 0.2262 1
O O11 4 0.1073 0.1882 0.6653 1
O O12 4 0.1640 0.6874 0.4992 1
O O13 4 0.1642 0.1701 0.8424 1
O O14 4 0.2141 0.5720 0.7962 1
O O15 4 0.2293 0.7488 0.1465 1
O O16 4 0.2508 0.1620 0.0612 1
O O17 4 0.2660 0.5404 0.2914 1
O O18 4 0.3196 0.0569 0.2032 1
O O19 4 0.3627 0.5001 0.0408 1
O O20 4 0.4106 0.7318 0.4598 1
O O21 4 0.4303 0.0860 0.3967 1
O O22 4 0.4468 0.7377 0.3155 1
O O23 4 0.4485 0.6745 0.6247 1
] | 0.349 | 0.201 | 0.1609 | 0.1566 |
MP | Li3BiS3 | data_[Li12Bi4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8764]
_cell_length_b [16.1413]
_cell_length_c [8.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.8788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3BiS3]
_chemical_formula_sum '[Li12 Bi4 S12]'
_cell_volume [570.8042]
_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 0.2060 0.6886 0.2320 1
Li Li1 4 0.2922 0.0707 0.5925 1
Li Li2 4 0.3590 0.1917 0.3238 1
Bi Bi3 4 0.1372 0.0881 0.9128 1
S S4 4 0.2241 0.5895 0.4932 1
S S5 4 0.2510 0.5819 0.0222 1
S S6 4 0.2932 0.2462 0.5417 1
] | 1.132 | 0.094 | 0.3379 | 0.0886 |
MP | Mg3Si4(NiO7)2 | data_[Mg12Si16Ni8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9126]
_cell_length_b [7.4520]
_cell_length_c [9.6668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Si4(NiO7)2]
_chemical_formula_sum '[Mg12 Si16 Ni8 O56]'
_cell_volume [1004.3632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1726 0.0781 0.3988 1
Mg Mg1 4 0.0000 0.3782 0.2500 1
Si Si2 8 0.1200 0.3478 0.1012 1
Si Si3 8 0.1820 0.2808 0.7058 1
Ni Ni4 4 0.0000 0.0000 0.0000 1
Ni Ni5 4 0.0000 0.2187 0.7500 1
O O6 8 0.0468 0.4143 0.9096 1
O O7 8 0.0714 0.2208 0.1745 1
O O8 8 0.0715 0.0511 0.9179 1
O O9 8 0.1062 0.1354 0.6940 1
O O10 8 0.1578 0.4838 0.7368 1
O O11 8 0.1965 0.2865 0.5546 1
O O12 8 0.2167 0.2744 0.1177 1
] | 0.204 | 0.127 | 0.1098 | 0.1113 |
MP | SnH8(CO)4 | data_[Sn4H32C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9869]
_cell_length_b [9.3995]
_cell_length_c [6.1211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnH8(CO)4]
_chemical_formula_sum '[Sn4 H32 C16 O16]'
_cell_volume [747.2064]
_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
[
Sn Sn0 4 0.1989 0.2500 0.3941 1
H H1 8 0.0304 0.1543 0.6008 1
H H2 8 0.0787 0.5815 0.9956 1
H H3 8 0.1883 0.6539 0.5586 1
H H4 4 0.1046 0.7500 0.7385 1
H H5 4 0.1107 0.2500 0.7899 1
C C6 8 0.1369 0.5259 0.0970 1
C C7 4 0.0769 0.2500 0.6262 1
C C8 4 0.1798 0.7500 0.6577 1
O O9 8 0.1053 0.0842 0.1973 1
O O10 8 0.2278 0.5755 0.1061 1
] | 4.516 | 0.186 | 0.6477 | 0.1479 |
MP | Li2NbV3O8 | data_[Li6Nb3V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0610]
_cell_length_b [6.0610]
_cell_length_c [14.9786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2NbV3O8]
_chemical_formula_sum '[Li6 Nb3 V9 O24]'
_cell_volume [476.5256]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1279 1
Nb Nb1 3 -0.0000 -0.0000 0.5000 1
V V2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0299 0.5149 0.2507 1
O O4 6 0.0000 0.0000 0.2652 1
] | 1.219 | 0.009 | 0.3521 | 0.014 |
MP | Zr(MoO4)2 | data_[Zr2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7214]
_cell_length_b [6.2640]
_cell_length_c [5.0639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr2 Mo4 O16]'
_cell_volume [334.1119]
_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
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
Mo Mo1 4 0.1794 0.5000 0.1335 1
O O2 8 0.1052 0.2527 0.2222 1
O O3 4 0.1471 0.0000 0.7674 1
O O4 4 0.1518 0.5000 0.7880 1
] | 3.109 | 0.112 | 0.5567 | 0.1012 |
MP | Ta2CuO6 | data_[Ta16Cu8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [7.5734]
_cell_length_b [7.6051]
_cell_length_c [15.1942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ta2CuO6]
_chemical_formula_sum '[Ta16 Cu8 O48]'
_cell_volume [875.1354]
_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
[
Ta Ta0 8 0.2511 0.2558 0.3745 1
Ta Ta1 8 0.2555 0.2488 0.1237 1
Cu Cu2 2 0.0000 0.5000 0.2488 1
Cu Cu3 2 0.5000 0.0000 0.2520 1
Cu Cu4 1 0.0000 0.0000 0.0000 1
Cu Cu5 1 0.0000 0.0000 0.5000 1
Cu Cu6 1 0.0000 0.5000 0.0000 1
Cu Cu7 1 0.5000 0.0000 0.5000 1
O O8 8 0.1807 0.3102 0.2494 1
O O9 4 0.0000 0.1780 0.0963 1
O O10 4 0.0000 0.1814 0.4060 1
O O11 4 0.1847 0.5000 0.0932 1
O O12 4 0.2062 0.5000 0.4031 1
O O13 4 0.2995 0.2049 0.0000 1
O O14 4 0.3050 0.0000 0.3387 1
O O15 4 0.3091 0.0000 0.1599 1
O O16 4 0.3135 0.1851 0.5000 1
O O17 4 0.5000 0.2968 0.3524 1
O O18 4 0.5000 0.3070 0.1470 1
] | 0.198 | 0.038 | 0.1074 | 0.0438 |
MP | Bi2(SO4)3 | data_[Bi16S24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2033]
_cell_length_b [9.3534]
_cell_length_c [25.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Bi2(SO4)3]
_chemical_formula_sum '[Bi16 S24 O96]'
_cell_volume [2217.0885]
_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
[
Bi Bi0 8 0.0001 0.6055 0.9349 1
Bi Bi1 8 0.0053 0.2001 0.8199 1
S S2 8 0.1454 0.5534 0.7973 1
S S3 8 0.1483 0.2411 0.9497 1
S S4 8 0.1930 0.0888 0.1159 1
O O5 8 0.0663 0.1157 0.9630 1
O O6 8 0.0847 0.1237 0.4775 1
O O7 8 0.0854 0.0842 0.2778 1
O O8 8 0.0929 0.5822 0.8508 1
O O9 8 0.0960 0.1812 0.0838 1
O O10 8 0.0991 0.6737 0.7630 1
O O11 8 0.1019 0.0154 0.1554 1
O O12 8 0.1447 0.2217 0.3928 1
O O13 8 0.1922 0.0443 0.7970 1
O O14 8 0.1956 0.6765 0.1426 1
O O15 8 0.1958 0.7362 0.9667 1
O O16 8 0.2379 0.0169 0.5806 1
] | 3.782 | 0.057 | 0.604 | 0.0602 |
MP | Rb5V3O10 | data_[Rb20V12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.5880]
_cell_length_b [8.5880]
_cell_length_c [19.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Rb5V3O10]
_chemical_formula_sum '[Rb20 V12 O40]'
_cell_volume [1466.6511]
_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 0.0007 0.0288 0.1111 1
Rb Rb1 8 0.0103 0.4765 0.8674 1
Rb Rb2 4 0.2371 0.2371 0.5000 1
V V3 8 0.2279 0.2296 0.7322 1
V V4 4 0.1886 0.8114 0.2500 1
O O5 8 0.0187 0.2209 0.7584 1
O O6 8 0.0665 0.3193 0.2378 1
O O7 8 0.1021 0.8091 0.0122 1
O O8 8 0.2256 0.2436 0.9297 1
O O9 8 0.2312 0.2389 0.3543 1
] | 3.051 | 0.0 | 0.5522 | 0.0 |
MP | Pr4AsBrO8 | data_[Pr16As4Br4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [8.4578]
_cell_length_b [8.4578]
_cell_length_c [13.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Pr4AsBrO8]
_chemical_formula_sum '[Pr16 As4 Br4 O32]'
_cell_volume [959.5678]
_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
[
Pr Pr0 8 0.0132 0.2444 0.1683 1
Pr Pr1 8 0.2446 0.5168 0.3314 1
As As2 4 0.0427 0.2521 0.5000 1
Br Br3 4 0.2529 0.4439 0.0000 1
O O4 8 0.0718 0.7480 0.3948 1
O O5 8 0.2495 0.2566 0.2698 1
O O6 4 0.0000 0.5000 0.2388 1
O O7 4 0.0860 0.8359 0.0000 1
O O8 4 0.1646 0.4175 0.5000 1
O O9 2 0.0000 0.0000 0.2500 1
O O10 2 0.5000 0.5000 0.2500 1
] | 3.914 | 0.0 | 0.6124 | 0.0 |
MP | U2GeO10 | data_[U16Ge8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.3998]
_cell_length_b [11.5458]
_cell_length_c [19.7045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [U2GeO10]
_chemical_formula_sum '[U16 Ge8 O80]'
_cell_volume [1911.0088]
_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
[
U U0 16 0.0000 0.0000 0.1691 1
Ge Ge1 8 0.0000 0.0000 0.0000 1
O O2 32 0.0682 0.1664 0.4191 1
O O3 32 0.1060 0.0859 0.0589 1
O O4 16 0.0000 0.0000 0.2847 1
] | 0.029 | 0.411 | 0.0246 | 0.2595 |
MP | TiCoSb | data_[Ti4Co4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8936]
_cell_length_b [5.8936]
_cell_length_c [5.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiCoSb]
_chemical_formula_sum '[Ti4 Co4 Sb4]'
_cell_volume [204.7072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
] | 1.043 | 0.0 | 0.3226 | 0.0 |
MP | Li8Fe7P12WO48 | data_[Li8Fe7P12W1O48]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6778]
_cell_length_b [8.7978]
_cell_length_c [12.2051]
_cell_angle_alpha [90.2657]
_cell_angle_beta [90.1022]
_cell_angle_gamma [90.0550]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Fe7P12WO48]
_chemical_formula_sum '[Li8 Fe7 P12 W1 O48]'
_cell_volume [931.7906]
_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 0.2173 0.7226 0.1807 1
Li Li1 1 0.2193 0.7790 0.8199 1
Li Li2 1 0.2811 0.2771 0.6840 1
Li Li3 1 0.2814 0.2223 0.3173 1
Li Li4 1 0.7155 0.7265 0.3150 1
Li Li5 1 0.7175 0.7900 0.6837 1
Li Li6 1 0.7861 0.2221 0.1796 1
Li Li7 1 0.7878 0.2738 0.8284 1
Fe Fe8 1 0.2474 0.9610 0.6136 1
Fe Fe9 1 0.2486 0.5425 0.3834 1
Fe Fe10 1 0.2514 0.0416 0.1125 1
Fe Fe11 1 0.2526 0.4570 0.8911 1
Fe Fe12 1 0.7464 0.9622 0.8917 1
Fe Fe13 1 0.7496 0.5402 0.1116 1
Fe Fe14 1 0.7496 0.0365 0.3841 1
P P15 1 0.0440 0.2448 0.4965 1
P P16 1 0.1042 0.3937 0.1474 1
P P17 1 0.1060 0.1062 0.8524 1
P P18 1 0.3889 0.6039 0.6456 1
P P19 1 0.3936 0.8946 0.3543 1
P P20 1 0.4610 0.7496 0.0002 1
P P21 1 0.5400 0.2506 0.0010 1
P P22 1 0.6020 0.1034 0.6438 1
P P23 1 0.6036 0.3921 0.3496 1
P P24 1 0.8953 0.8924 0.1474 1
P P25 1 0.8982 0.6118 0.8532 1
P P26 1 0.9638 0.7522 0.4970 1
W W27 1 0.7530 0.4616 0.6138 1
O O28 1 0.0524 0.8538 0.5749 1
O O29 1 0.0552 0.6380 0.4313 1
O O30 1 0.0728 0.6045 0.8397 1
O O31 1 0.0733 0.8949 0.1564 1
O O32 1 0.1422 0.1656 0.5832 1
O O33 1 0.1461 0.3401 0.4220 1
O O34 1 0.1537 0.4341 0.0306 1
O O35 1 0.1560 0.0660 0.9690 1
O O36 1 0.1621 0.2336 0.1805 1
O O37 1 0.1623 0.2673 0.8195 1
O O38 1 0.1745 0.9853 0.7728 1
O O39 1 0.1745 0.5148 0.2263 1
O O40 1 0.3259 0.0149 0.2753 1
O O41 1 0.3280 0.4840 0.7247 1
O O42 1 0.3361 0.7337 0.3205 1
O O43 1 0.3428 0.9342 0.4716 1
O O44 1 0.3468 0.7663 0.6805 1
O O45 1 0.3496 0.5671 0.5274 1
O O46 1 0.3511 0.6620 0.9212 1
O O47 1 0.3512 0.8368 0.0792 1
O O48 1 0.4274 0.1118 0.6570 1
O O49 1 0.4280 0.3932 0.3488 1
O O50 1 0.4437 0.1421 0.0702 1
O O51 1 0.4455 0.3581 0.9291 1
O O52 1 0.5567 0.8566 0.9290 1
O O53 1 0.5573 0.6423 0.0710 1
O O54 1 0.5721 0.8950 0.3453 1
O O55 1 0.5767 0.5924 0.6541 1
O O56 1 0.6480 0.3383 0.0811 1
O O57 1 0.6489 0.1638 0.9209 1
O O58 1 0.6549 0.0705 0.5281 1
O O59 1 0.6596 0.4295 0.4748 1
O O60 1 0.6648 0.2744 0.6737 1
O O61 1 0.6658 0.2344 0.3216 1
O O62 1 0.6762 0.5175 0.2811 1
O O63 1 0.6767 0.9940 0.7250 1
O O64 1 0.8263 0.0133 0.2267 1
O O65 1 0.8281 0.4870 0.7658 1
O O66 1 0.8341 0.7661 0.8169 1
O O67 1 0.8369 0.7321 0.1798 1
O O68 1 0.8406 0.5594 0.9638 1
O O69 1 0.8448 0.9323 0.0308 1
O O70 1 0.8469 0.8337 0.4240 1
O O71 1 0.8498 0.6534 0.5776 1
O O72 1 0.9259 0.3966 0.1565 1
O O73 1 0.9273 0.1043 0.8435 1
O O74 1 0.9346 0.3580 0.5676 1
O O75 1 0.9402 0.1414 0.4306 1
] | 0.034 | 0.016 | 0.0279 | 0.0221 |
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