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 | K3Tm(PO4)2 | data_[K6Tm2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4527]
_cell_length_b [5.6518]
_cell_length_c [9.3855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Tm(PO4)2]
_chemical_formula_sum '[K6 Tm2 P4 O16]'
_cell_volume [395.2650]
_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 0.2055 0.2500 0.0807 1
K K1 2 0.3632 0.7500 0.5873 1
K K2 2 0.4970 0.2500 0.8074 1
Tm Tm3 2 0.0078 0.7500 0.2870 1
P P4 2 0.1844 0.2500 0.4282 1
P P5 2 0.2264 0.7500 0.9089 1
O O6 4 0.1481 0.5247 0.8330 1
O O7 4 0.2328 0.0251 0.3396 1
O O8 2 0.0167 0.7500 0.5341 1
O O9 2 0.1688 0.7500 0.0683 1
O O10 2 0.2879 0.2500 0.5743 1
O O11 2 0.4317 0.7500 0.8972 1
] | 5.138 | 0.0 | 0.68 | 0.0 |
MP | Mg3Bi2 | data_[Mg48Bi32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [13.7736]
_cell_length_b [13.7736]
_cell_length_c [13.7736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3Bi2]
_chemical_formula_sum '[Mg48 Bi32]'
_cell_volume [2613.0009]
_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
[
Mg Mg0 48 0.1115 0.6323 0.3728 1
Bi Bi1 24 0.0000 0.2500 0.2644 1
Bi Bi2 8 0.0000 0.0000 0.0000 1
] | 0.309 | 0.011 | 0.1478 | 0.0164 |
MP | Ca2MgAl2(SiO4)3 | data_[Ca2Mg1Al2Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
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 [P1]
_cell_length_a [5.3519]
_cell_length_b [6.5907]
_cell_length_c [6.6013]
_cell_angle_alpha [84.2557]
_cell_angle_beta [78.1266]
_cell_angle_gamma [77.4486]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2MgAl2(SiO4)3]
_chemical_formula_sum '[Ca2 Mg1 Al2 Si3 O12]'
_cell_volume [222.0436]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.2541 0.6923 0.2976 1
Ca Ca1 1 0.7562 0.3003 0.6886 1
Mg Mg2 1 0.7453 0.9088 0.0913 1
Al Al3 1 0.2468 0.0928 0.9116 1
Al Al4 1 0.2793 0.1879 0.3851 1
Si Si5 1 0.2262 0.6174 0.8069 1
Si Si6 1 0.7206 0.8071 0.6218 1
Si Si7 1 0.7801 0.3828 0.1966 1
O O8 1 0.0007 0.3827 0.3389 1
O O9 1 0.1441 0.8021 0.9687 1
O O10 1 0.1779 0.1061 0.6439 1
O O11 1 0.3154 0.3772 0.8880 1
O O12 1 0.3512 0.0256 0.1762 1
O O13 1 0.4928 0.6637 0.6340 1
O O14 1 0.5231 0.3357 0.3699 1
O O15 1 0.6190 0.9787 0.7989 1
O O16 1 0.6832 0.6126 0.0959 1
O O17 1 0.8111 0.8913 0.3884 1
O O18 1 0.8834 0.2000 0.0261 1
O O19 1 0.9897 0.6348 0.6716 1
] | 4.84 | 0.024 | 0.665 | 0.0305 |
MP | LiMnSiO4 | data_[Li4Mn4Si4O16]
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
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 [5.7117]
_cell_length_b [6.1963]
_cell_length_c [9.2774]
_cell_angle_alpha [78.0513]
_cell_angle_beta [81.1813]
_cell_angle_gamma [76.4983]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li4 Mn4 Si4 O16]'
_cell_volume [310.4402]
_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 2 0.1939 0.4418 0.7724 1
Li Li1 2 0.3189 0.6375 0.0855 1
Mn Mn2 2 0.2190 0.8393 0.4114 1
Mn Mn3 2 0.3056 0.9341 0.7799 1
Si Si4 2 0.1852 0.1604 0.0919 1
Si Si5 2 0.3207 0.2900 0.4625 1
O O6 2 0.1029 0.7071 0.8772 1
O O7 2 0.1335 0.1483 0.4275 1
O O8 2 0.2094 0.5479 0.3978 1
O O9 2 0.2126 0.9068 0.1970 1
O O10 2 0.2248 0.1346 0.9167 1
O O11 2 0.3565 0.2251 0.6405 1
O O12 2 0.3889 0.2956 0.1149 1
O O13 2 0.3898 0.7776 0.6094 1
] | 1.051 | 0.096 | 0.324 | 0.09 |
MP | CuAs4(H5O8)2 | data_[Cu1As4H10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4720]
_cell_length_b [7.7151]
_cell_length_c [8.6247]
_cell_angle_alpha [107.7757]
_cell_angle_beta [98.5482]
_cell_angle_gamma [92.9425]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuAs4(H5O8)2]
_chemical_formula_sum '[Cu1 As4 H10 O16]'
_cell_volume [341.0594]
_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 0.0000 0.0000 0.0000 1
As As1 2 0.0343 0.2818 0.6989 1
As As2 2 0.4214 0.8152 0.7975 1
H H3 2 0.0150 0.4084 0.2237 1
H H4 2 0.1103 0.1074 0.4416 1
H H5 2 0.3139 0.2840 0.9258 1
H H6 2 0.4089 0.9610 0.2961 1
H H7 2 0.4239 0.4524 0.3356 1
O O8 2 0.1204 0.2415 0.5057 1
O O9 2 0.1287 0.9032 0.2881 1
O O10 2 0.1316 0.5264 0.2745 1
O O11 2 0.1407 0.7945 0.8592 1
O O12 2 0.2954 0.3645 0.8528 1
O O13 2 0.3251 0.1511 0.0488 1
O O14 2 0.4161 0.9796 0.6965 1
O O15 2 0.4190 0.6044 0.6465 1
] | 0.603 | 0.006 | 0.2315 | 0.0101 |
MP | SrMg3SiN4 | data_[Sr16Mg48Si16N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.6324]
_cell_length_b [11.6324]
_cell_length_c [13.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [SrMg3SiN4]
_chemical_formula_sum '[Sr16 Mg48 Si16 N64]'
_cell_volume [1842.3960]
_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
[
Sr Sr0 16 0.2402 0.2580 0.4455 1
Mg Mg1 16 0.0061 0.1421 0.3046 1
Mg Mg2 16 0.0223 0.6594 0.6851 1
Mg Mg3 16 0.0258 0.1538 0.0629 1
Si Si4 16 0.0347 0.1766 0.8179 1
N N5 16 0.0461 0.3443 0.5424 1
N N6 16 0.0536 0.3274 0.3253 1
N N7 16 0.0797 0.3242 0.8105 1
N N8 16 0.0936 0.3371 0.0727 1
] | 2.413 | 0.0 | 0.4974 | 0.0 |
MP | Zr3SO9 | data_[Zr6S2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.4395]
_cell_length_b [6.4395]
_cell_length_c [9.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Zr3SO9]
_chemical_formula_sum '[Zr6 S2 O18]'
_cell_volume [355.9567]
_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 6 0.0329 0.6995 0.6449 1
S S1 2 0.3333 0.6667 0.1577 1
O O2 6 0.0016 0.6678 0.4306 1
O O3 6 0.1127 0.4398 0.1255 1
O O4 2 0.0000 0.0000 0.2884 1
O O5 2 0.3333 0.6667 0.7128 1
O O6 2 0.3333 0.6667 0.3147 1
] | 3.807 | 0.137 | 0.6056 | 0.1179 |
MP | LiMgP | data_[Li4Mg4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0164]
_cell_length_b [6.0164]
_cell_length_c [6.0164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiMgP]
_chemical_formula_sum '[Li4 Mg4 P4]'
_cell_volume [217.7739]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
P P2 4 0.0000 0.0000 0.0000 1
] | 1.711 | 0.0 | 0.4213 | 0.0 |
MP | Zn(SbO2)2 | data_[Zn4Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.6689]
_cell_length_b [8.6689]
_cell_length_c [6.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Zn(SbO2)2]
_chemical_formula_sum '[Zn4 Sb8 O16]'
_cell_volume [457.0204]
_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 0.0000 0.5000 0.2500 1
Sb Sb1 8 0.1641 0.1797 0.0000 1
O O2 8 0.0940 0.3617 0.5000 1
O O3 8 0.1814 0.6814 0.2500 1
] | 2.726 | 0.013 | 0.5257 | 0.0188 |
MP | CaSnO3 | data_[Ca4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7562]
_cell_length_b [8.0014]
_cell_length_c [5.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSnO3]
_chemical_formula_sum '[Ca4 Sn4 O12]'
_cell_volume [257.1444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0535 0.2500 0.9857 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2005 0.5562 0.1969 1
O O3 4 0.0421 0.7500 0.6069 1
] | 2.33 | 0.0 | 0.4894 | 0.0 |
MP | Cs2Mo(SO)2 | data_[Cs8Mo4S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.6056]
_cell_length_b [8.0093]
_cell_length_c [11.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cs2Mo(SO)2]
_chemical_formula_sum '[Cs8 Mo4 S8 O8]'
_cell_volume [868.1602]
_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 0.1142 0.2100 0.5878 1
Mo Mo1 4 0.0000 0.3052 0.2500 1
S S2 8 0.1677 0.4680 0.3253 1
O O3 8 0.0720 0.1801 0.1341 1
] | 2.342 | 0.13 | 0.4906 | 0.1133 |
MP | Ba2NiMoO6 | data_[Ba8Ni4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1844]
_cell_length_b [8.1844]
_cell_length_c [8.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NiMoO6]
_chemical_formula_sum '[Ba8 Ni4 Mo4 O24]'
_cell_volume [548.2362]
_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
Ni Ni1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2605 1
] | 2.351 | 0.0 | 0.4915 | 0.0 |
MP | Hg2P2H6O7 | data_[Hg4P4H12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4777]
_cell_length_b [7.8455]
_cell_length_c [9.2740]
_cell_angle_alpha [80.4625]
_cell_angle_beta [67.8058]
_cell_angle_gamma [74.0692]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2P2H6O7]
_chemical_formula_sum '[Hg4 P4 H12 O14]'
_cell_volume [483.2309]
_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
[
Hg Hg0 2 0.2089 0.5881 0.7420 1
Hg Hg1 2 0.2814 0.7531 0.1076 1
P P2 2 0.2141 0.2075 0.0267 1
P P3 2 0.3189 0.3451 0.2552 1
H H4 2 0.1606 0.2991 0.5070 1
H H5 2 0.1669 0.0156 0.7669 1
H H6 2 0.1782 0.9450 0.4055 1
H H7 2 0.1819 0.0152 0.6820 1
H H8 2 0.2203 0.8628 0.4472 1
H H9 2 0.3305 0.5170 0.5711 1
O O10 2 0.0071 0.7114 0.9522 1
O O11 2 0.1837 0.5357 0.2615 1
O O12 2 0.2258 0.2162 0.2006 1
O O13 2 0.2744 0.0099 0.9959 1
O O14 2 0.2936 0.2667 0.4296 1
O O15 2 0.3564 0.3098 0.9070 1
O O16 2 0.4644 0.6731 0.8357 1
] | 2.806 | 0.252 | 0.5324 | 0.1845 |
MP | LiVF4 | data_[Li6V6F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0473]
_cell_length_b [8.3662]
_cell_length_c [9.8327]
_cell_angle_alpha [96.3492]
_cell_angle_beta [106.5432]
_cell_angle_gamma [102.2498]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li6 V6 F24]'
_cell_volume [533.9474]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0134 0.0058 0.2628 1
Li Li1 2 0.1854 0.5957 0.3560 1
Li Li2 2 0.4831 0.6861 0.8572 1
V V3 2 0.0271 0.6972 0.9914 1
V V4 2 0.2400 0.2984 0.5811 1
V V5 2 0.4692 0.8804 0.2122 1
F F6 2 0.0387 0.7105 0.4338 1
F F7 2 0.0421 0.5315 0.1347 1
F F8 2 0.0506 0.8434 0.8617 1
F F9 2 0.1621 0.8721 0.1706 1
F F10 2 0.1806 0.0974 0.4448 1
F F11 2 0.2474 0.3047 0.0289 1
F F12 2 0.2491 0.1398 0.7411 1
F F13 2 0.2624 0.4269 0.4354 1
F F14 2 0.3483 0.4888 0.7365 1
F F15 2 0.3484 0.7295 0.0285 1
F F16 2 0.4479 0.7428 0.3524 1
F F17 2 0.4849 0.8945 0.7893 1
] | 1.248 | 0.113 | 0.3567 | 0.1019 |
MP | ThSe(IO7)2 | data_[Th4Se4I8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3699]
_cell_length_b [8.7559]
_cell_length_c [19.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThSe(IO7)2]
_chemical_formula_sum '[Th4 Se4 I8 O56]'
_cell_volume [1415.4213]
_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
[
Th Th0 4 0.1099 0.0597 0.6227 1
Se Se1 4 0.0557 0.6854 0.7163 1
I I2 4 0.2259 0.2403 0.4572 1
I I3 4 0.2420 0.7173 0.4964 1
O O4 4 0.0372 0.7369 0.4520 1
O O5 4 0.0434 0.2034 0.7117 1
O O6 4 0.0790 0.1329 0.8497 1
O O7 4 0.1134 0.6307 0.2026 1
O O8 4 0.1202 0.0580 0.4257 1
O O9 4 0.2116 0.5752 0.7342 1
O O10 4 0.2328 0.6613 0.0712 1
O O11 4 0.2608 0.5258 0.5280 1
O O12 4 0.2737 0.1619 0.5473 1
O O13 4 0.3647 0.1738 0.1663 1
O O14 4 0.3777 0.7337 0.9369 1
O O15 4 0.4091 0.0852 0.6933 1
O O16 4 0.4153 0.2273 0.4251 1
O O17 4 0.4628 0.2262 0.6933 1
] | 0.648 | 0.525 | 0.2423 | 0.3054 |
MP | Cs4BiSbCl12 | data_[Cs16Bi4Sb4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.8443]
_cell_length_b [10.8443]
_cell_length_c [21.7798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cs4BiSbCl12]
_chemical_formula_sum '[Cs16 Bi4 Sb4 Cl48]'
_cell_volume [2561.3029]
_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 16 0.2196 0.2500 0.6250 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 16 0.0000 0.2234 0.0005 1
Cl Cl4 16 0.0000 0.2481 0.7545 1
Cl Cl5 8 0.0000 0.0000 0.1111 1
Cl Cl6 8 0.0000 0.0000 0.3746 1
] | 0.315 | 0.0 | 0.1498 | 0.0 |
MP | FeSeCl7 | data_[Fe2Se2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6118]
_cell_length_b [8.5304]
_cell_length_c [10.3610]
_cell_angle_alpha [85.5621]
_cell_angle_beta [75.9957]
_cell_angle_gamma [83.8626]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeSeCl7]
_chemical_formula_sum '[Fe2 Se2 Cl14]'
_cell_volume [562.9565]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.4938 0.1260 0.1263 1
Fe Fe1 1 0.7522 0.5661 0.5493 1
Se Se2 1 0.1837 0.9482 0.5423 1
Se Se3 1 0.9596 0.5050 0.0837 1
Cl Cl4 1 0.0782 0.7229 0.1220 1
Cl Cl5 1 0.0804 0.6292 0.5147 1
Cl Cl6 1 0.1713 0.4661 0.8893 1
Cl Cl7 1 0.2776 0.3323 0.2054 1
Cl Cl8 1 0.3197 0.1660 0.5608 1
Cl Cl9 1 0.4246 0.0396 0.9524 1
Cl Cl10 1 0.4709 0.9283 0.2827 1
Cl Cl11 1 0.5330 0.7681 0.6357 1
Cl Cl12 1 0.6885 0.6144 0.0134 1
Cl Cl13 1 0.6932 0.5001 0.3588 1
Cl Cl14 1 0.7029 0.3658 0.6922 1
Cl Cl15 1 0.8229 0.1906 0.0778 1
Cl Cl16 1 0.9394 0.0467 0.4424 1
Cl Cl17 1 0.9917 0.9345 0.7462 1
] | 1.319 | 0.0 | 0.3676 | 0.0 |
MP | Cs2RbAlCl6 | data_[Cs8Rb4Al4Cl24]
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
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9968]
_cell_length_b [10.9968]
_cell_length_c [10.9968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbAlCl6]
_chemical_formula_sum '[Cs8 Rb4 Al4 Cl24]'
_cell_volume [1329.8562]
_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
Al Al2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2139 1
] | 4.655 | 0.044 | 0.6553 | 0.0492 |
MP | MgH2(SeO3)2 | data_[Mg2H4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6894]
_cell_length_b [5.3266]
_cell_length_c [10.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH2(SeO3)2]
_chemical_formula_sum '[Mg2 H4 Se4 O12]'
_cell_volume [280.7313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.2986 0.0454 0.5284 1
Se Se2 4 0.3167 0.6802 0.3352 1
O O3 4 0.1701 0.5825 0.7171 1
O O4 4 0.2501 0.7468 0.9692 1
O O5 4 0.3188 0.2211 0.5700 1
] | 4.24 | 0.002 | 0.6321 | 0.0042 |
MP | CaFe2(SiO3)4 | data_[Ca2Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7718]
_cell_length_b [8.9225]
_cell_length_c [5.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaFe2(SiO3)4]
_chemical_formula_sum '[Ca2 Fe4 Si8 O24]'
_cell_volume [444.8762]
_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 0.3041 0.5000 1
Fe Fe1 2 0.0000 0.0917 0.0000 1
Fe Fe2 2 0.0000 0.8888 0.5000 1
Si Si3 4 0.2087 0.5904 0.5138 1
Si Si4 4 0.2099 0.4116 0.0221 1
O O5 4 0.1142 0.0842 0.3906 1
O O6 4 0.1155 0.9286 0.8815 1
O O7 4 0.1347 0.2489 0.9390 1
O O8 4 0.1466 0.4817 0.2526 1
O O9 4 0.1470 0.7572 0.4583 1
O O10 4 0.1506 0.5046 0.7389 1
] | 1.892 | 0.031 | 0.443 | 0.0374 |
MP | TbCrGeO5 | data_[Tb4Cr4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4466]
_cell_length_b [8.5139]
_cell_length_c [5.8136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [TbCrGeO5]
_chemical_formula_sum '[Tb4 Cr4 Ge4 O20]'
_cell_volume [368.5814]
_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 0.1422 0.8262 0.5000 1
Cr Cr1 4 0.0000 0.5000 0.2493 1
Ge Ge2 4 0.1163 0.1445 0.0000 1
O O3 8 0.1098 0.2824 0.2494 1
O O4 4 0.0000 0.0000 0.2114 1
O O5 4 0.1579 0.5803 0.0000 1
O O6 4 0.1689 0.5564 0.5000 1
] | 2.803 | 0.002 | 0.5322 | 0.0042 |
MP | Re2S2O13 | data_[Re4S4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [8.4604]
_cell_length_b [9.7897]
_cell_length_c [6.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Re2S2O13]
_chemical_formula_sum '[Re4 S4 O26]'
_cell_volume [501.8257]
_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
[
Re Re0 4 0.1858 0.5995 0.9643 1
S S1 4 0.1273 0.3163 0.2903 1
O O2 4 0.0441 0.6513 0.2593 1
O O3 4 0.1235 0.7491 0.8494 1
O O4 4 0.1497 0.1787 0.1548 1
O O5 4 0.1663 0.2954 0.5160 1
O O6 4 0.1868 0.0338 0.7726 1
O O7 4 0.2277 0.4192 0.1732 1
O O8 2 0.0000 0.5000 0.8902 1
] | 2.382 | 0.0 | 0.4945 | 0.0 |
MP | AgAu(IO3)4 | data_[Ag2Au2I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1200]
_cell_length_b [5.8436]
_cell_length_c [13.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AgAu(IO3)4]
_chemical_formula_sum '[Ag2 Au2 I8 O24]'
_cell_volume [592.8008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0318 0.1357 0.5308 1
Au Au1 2 0.4996 0.2489 0.4991 1
I I2 2 0.1975 0.1163 0.8287 1
I I3 2 0.3133 0.4317 0.1585 1
I I4 2 0.6900 0.0670 0.8422 1
I I5 2 0.8010 0.3935 0.1710 1
O O6 2 0.1216 0.4073 0.6756 1
O O7 2 0.1695 0.0688 0.2114 1
O O8 2 0.2136 0.3395 0.0233 1
O O9 2 0.2565 0.1268 0.4328 1
O O10 2 0.4099 0.2481 0.8525 1
O O11 2 0.4260 0.2920 0.6331 1
O O12 2 0.5697 0.2053 0.3642 1
O O13 2 0.5900 0.2551 0.1483 1
O O14 2 0.7421 0.3695 0.5652 1
O O15 2 0.7928 0.1432 0.9807 1
O O16 2 0.8268 0.4228 0.7868 1
O O17 2 0.8807 0.0880 0.3261 1
] | 1.257 | 0.0 | 0.3581 | 0.0 |
MP | Ba(CuS)2 | data_[Ba2Cu4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9194]
_cell_length_b [3.9194]
_cell_length_c [12.6315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(CuS)2]
_chemical_formula_sum '[Ba2 Cu4 S4]'
_cell_volume [194.0432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
S S2 4 0.0000 0.0000 0.3604 1
] | 0.501 | 0.006 | 0.2053 | 0.0101 |
MP | MgSO3 | data_[Mg18S18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7324]
_cell_length_b [12.7324]
_cell_length_c [7.8246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgSO3]
_chemical_formula_sum '[Mg18 S18 O54]'
_cell_volume [1098.5301]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 18 0.0449 0.7732 0.0860 1
S S1 18 0.0125 0.8427 0.6953 1
O O2 18 0.0169 0.2841 0.3695 1
O O3 18 0.0392 0.1833 0.1199 1
O O4 18 0.0896 0.2418 0.7229 1
] | 5.009 | 0.048 | 0.6736 | 0.0526 |
MP | TeP6H30(NO4)6 | data_[Te3P18H90N18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.3810]
_cell_length_b [11.3810]
_cell_length_c [18.4304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TeP6H30(NO4)6]
_chemical_formula_sum '[Te3 P18 H90 N18 O72]'
_cell_volume [2067.4031]
_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
[
Te Te0 3 0.0000 0.0000 0.0000 1
P P1 18 0.0271 0.8663 0.6699 1
H H2 18 0.0059 0.4060 0.1419 1
H H3 18 0.0074 0.3900 0.5406 1
H H4 18 0.0418 0.2312 0.0419 1
H H5 18 0.0452 0.2191 0.8070 1
H H6 18 0.0711 0.8416 0.1267 1
N N7 18 0.0138 0.7573 0.1590 1
O O8 18 0.0062 0.1390 0.0644 1
O O9 18 0.0236 0.8855 0.3490 1
O O10 18 0.0352 0.8412 0.7493 1
O O11 18 0.0435 0.7787 0.6146 1
] | 3.674 | 0.039 | 0.597 | 0.0447 |
MP | Be2PH5O7 | data_[Be8P4H20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8411]
_cell_length_b [11.8995]
_cell_length_c [8.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be2PH5O7]
_chemical_formula_sum '[Be8 P4 H20 O28]'
_cell_volume [621.0053]
_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
[
Be Be0 4 0.1196 0.5721 0.3848 1
Be Be1 4 0.4322 0.6822 0.9807 1
P P2 4 0.4329 0.6658 0.7214 1
H H3 4 0.0266 0.0341 0.6637 1
H H4 4 0.2162 0.1803 0.2204 1
H H5 4 0.2184 0.0571 0.1405 1
H H6 4 0.2479 0.6174 0.1269 1
H H7 4 0.3296 0.5140 0.0570 1
O O8 4 0.1226 0.1170 0.1491 1
O O9 4 0.1534 0.5009 0.2597 1
O O10 4 0.2809 0.5958 0.0298 1
O O11 4 0.2930 0.5772 0.5836 1
O O12 4 0.2951 0.7420 0.7827 1
O O13 4 0.4187 0.1097 0.5970 1
O O14 4 0.4387 0.2364 0.8536 1
] | 5.219 | 0.121 | 0.6839 | 0.1073 |
MP | Li3Lu3(TeO6)2 | data_[Li24Lu24Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2464]
_cell_length_b [12.2464]
_cell_length_c [12.2464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Lu3(TeO6)2]
_chemical_formula_sum '[Li24 Lu24 Te16 O96]'
_cell_volume [1836.6463]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
Lu Lu1 24 0.0000 0.2500 0.1250 1
Te Te2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0249 0.0549 0.6476 1
] | 3.106 | 0.0 | 0.5565 | 0.0 |
MP | Li4V2Fe3O10 | data_[Li8V4Fe6O20]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6331]
_cell_length_b [7.8718]
_cell_length_c [7.9697]
_cell_angle_alpha [83.4311]
_cell_angle_beta [65.4912]
_cell_angle_gamma [89.6722]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4V2Fe3O10]
_chemical_formula_sum '[Li8 V4 Fe6 O20]'
_cell_volume [375.7506]
_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 0.0958 0.5969 0.5935 1
Li Li1 2 0.1886 0.7019 0.2160 1
Li Li2 2 0.2537 0.2469 0.4914 1
Li Li3 2 0.4095 0.9057 0.4027 1
V V4 2 0.0250 0.0504 0.3131 1
V V5 2 0.4504 0.4643 0.6966 1
Fe Fe6 2 0.1383 0.1431 0.9032 1
Fe Fe7 2 0.3583 0.3418 0.1092 1
Fe Fe8 1 0.0000 0.5000 0.0000 1
Fe Fe9 1 0.5000 0.0000 0.0000 1
O O10 2 0.0445 0.2775 0.1434 1
O O11 2 0.0683 0.8424 0.4603 1
O O12 2 0.1287 0.3856 0.7665 1
O O13 2 0.1658 0.9354 0.0736 1
O O14 2 0.2469 0.0279 0.6599 1
O O15 2 0.2513 0.4724 0.3334 1
O O16 2 0.3317 0.5611 0.9424 1
O O17 2 0.3387 0.1181 0.2492 1
O O18 2 0.4354 0.6495 0.5387 1
O O19 2 0.4649 0.2435 0.8442 1
] | 0.811 | 0.069 | 0.2783 | 0.0698 |
MP | PrSO | data_[Pr4S4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9213]
_cell_length_b [4.6577]
_cell_length_c [12.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [PrSO]
_chemical_formula_sum '[Pr4 S4 O4]'
_cell_volume [231.1040]
_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 4 0.0000 0.0000 0.3367 1
S S1 4 0.0000 0.2222 0.0000 1
O O2 4 0.0000 0.5000 0.2668 1
] | 0.628 | 0.052 | 0.2375 | 0.056 |
MP | K2TeH6SeO10 | data_[K8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
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/c]
_cell_length_a [11.7524]
_cell_length_b [6.5322]
_cell_length_c [14.1030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TeH6SeO10]
_chemical_formula_sum '[K8 Te4 H24 Se4 O40]'
_cell_volume [1036.2710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1500 0.2852 0.6444 1
Te Te1 4 0.2500 0.2500 0.0000 1
H H2 8 0.0970 0.0222 0.4330 1
H H3 8 0.1078 0.4873 0.8910 1
H H4 8 0.1588 0.2163 0.1364 1
Se Se5 4 0.0000 0.2208 0.2500 1
O O6 8 0.0310 0.0765 0.1616 1
O O7 8 0.0976 0.3864 0.9424 1
O O8 8 0.1192 0.3671 0.2990 1
O O9 8 0.1700 0.0147 0.4914 1
O O10 8 0.2304 0.2935 0.1328 1
] | 3.464 | 0.0 | 0.5827 | 0.0 |
MP | VSO4 | data_[V4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9238]
_cell_length_b [6.8522]
_cell_length_c [4.9054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VSO4]
_chemical_formula_sum '[V4 S4 O16]'
_cell_volume [299.9534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
S S1 4 0.1766 0.2500 0.5124 1
O O2 8 0.1260 0.0701 0.6464 1
O O3 4 0.1215 0.2500 0.2211 1
O O4 4 0.1534 0.7500 0.0191 1
] | 3.11 | 0.073 | 0.5568 | 0.0729 |
MP | UH6C2(SO4)2 | data_[U8H48C16S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [P2_1/c]
_cell_length_a [13.3624]
_cell_length_b [10.3412]
_cell_length_c [15.8664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH6C2(SO4)2]
_chemical_formula_sum '[U8 H48 C16 S16 O64]'
_cell_volume [2027.1408]
_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 4 0.0758 0.2223 0.3001 1
U U1 4 0.4323 0.5550 0.2199 1
H H2 4 0.0414 0.1216 0.5536 1
H H3 4 0.1463 0.0267 0.5363 1
H H4 4 0.1483 0.6327 0.5330 1
H H5 4 0.1757 0.6249 0.6533 1
H H6 4 0.1815 0.1666 0.6096 1
H H7 4 0.1867 0.0188 0.0930 1
H H8 4 0.2992 0.7358 0.3787 1
H H9 4 0.3225 0.6085 0.8380 1
H H10 4 0.3452 0.6307 0.9567 1
H H11 4 0.3500 0.1315 0.9653 1
H H12 4 0.3871 0.2014 0.4940 1
H H13 4 0.4879 0.1810 0.9947 1
C C14 4 0.1248 0.0859 0.5841 1
C C15 4 0.1967 0.5864 0.5979 1
C C16 4 0.2962 0.6592 0.8865 1
C C17 4 0.4031 0.2108 0.9623 1
S S18 4 0.1371 0.5101 0.1792 1
S S19 4 0.1607 0.6173 0.8662 1
S S20 4 0.3339 0.6205 0.6194 1
S S21 4 0.3751 0.2445 0.8468 1
O O22 4 0.0380 0.1432 0.1921 1
O O23 4 0.0558 0.6148 0.1484 1
O O24 4 0.0948 0.6629 0.7716 1
O O25 4 0.1170 0.0738 0.7464 1
O O26 4 0.1180 0.2008 0.9096 1
O O27 4 0.1301 0.6743 0.9362 1
O O28 4 0.1590 0.0275 0.3695 1
O O29 4 0.2476 0.5641 0.2162 1
O O30 4 0.2597 0.2199 0.3033 1
O O31 4 0.3457 0.7357 0.1305 1
O O32 4 0.3586 0.5739 0.5435 1
O O33 4 0.3858 0.0452 0.6195 1
O O34 4 0.3985 0.5569 0.7087 1
O O35 4 0.4002 0.1278 0.8055 1
O O36 4 0.4435 0.1442 0.3439 1
O O37 4 0.4748 0.6575 0.3182 1
] | 2.13 | 0.197 | 0.4692 | 0.1543 |
MP | NaCrO2 | data_[Na3Cr3O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0351]
_cell_length_b [3.0351]
_cell_length_c [16.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCrO2]
_chemical_formula_sum '[Na3 Cr3 O6]'
_cell_volume [128.9644]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.0000 1
Cr Cr1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.7670 1
] | 2.891 | 0.0 | 0.5395 | 0.0 |
MP | CsZnPO4 | data_[Cs4Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1953]
_cell_length_b [5.5865]
_cell_length_c [9.7702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsZnPO4]
_chemical_formula_sum '[Cs4 Zn4 P4 O16]'
_cell_volume [501.8913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0122 0.7500 0.8094 1
Zn Zn1 4 0.1624 0.2500 0.5957 1
P P2 4 0.2125 0.7500 0.4274 1
O O3 8 0.2423 0.0255 0.0125 1
O O4 4 0.0490 0.7500 0.3947 1
O O5 4 0.1958 0.2500 0.7949 1
] | 3.887 | 0.014 | 0.6107 | 0.0199 |
MP | ScBiO3 | data_[Sc8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9809]
_cell_length_b [5.8936]
_cell_length_c [10.1426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScBiO3]
_chemical_formula_sum '[Sc8 Bi8 O24]'
_cell_volume [564.4020]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.2505 0.7500 1
Sc Sc1 4 0.2500 0.2500 0.5000 1
Bi Bi2 8 0.1335 0.1800 0.1333 1
O O3 8 0.0809 0.1877 0.5813 1
O O4 8 0.1462 0.0291 0.3365 1
O O5 8 0.1579 0.4705 0.8640 1
] | 2.678 | 0.034 | 0.5215 | 0.0402 |
MP | AgHgSI | data_[Ag4Hg4S4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.3709]
_cell_length_b [4.6855]
_cell_length_c [10.1611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [AgHgSI]
_chemical_formula_sum '[Ag4 Hg4 S4 I4]'
_cell_volume [493.7525]
_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 0.0721 0.0000 0.2083 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Hg Hg2 2 0.2500 0.5000 0.7630 1
S S3 4 0.0167 0.5000 0.7387 1
I I4 2 0.2500 0.0000 0.4626 1
I I5 2 0.2500 0.0000 0.9954 1
] | 1.139 | 0.001 | 0.3391 | 0.0024 |
MP | Sr(H2N)2 | data_[Sr4H16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5131]
_cell_length_b [5.5131]
_cell_length_c [11.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sr(H2N)2]
_chemical_formula_sum '[Sr4 H16 N8]'
_cell_volume [334.6138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0000 0.1466 0.7014 1
N N2 8 0.0000 0.0000 0.2403 1
] | 2.38 | 0.001 | 0.4943 | 0.0024 |
MP | CoCuO2 | data_[Co3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8678]
_cell_length_b [2.8678]
_cell_length_c [16.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CoCuO2]
_chemical_formula_sum '[Co3 Cu3 O6]'
_cell_volume [121.0595]
_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
[
Co Co0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1090 1
] | 0.065 | 0.127 | 0.0462 | 0.1113 |
MP | LiAl2Ru | data_[Li2Al4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2185]
_cell_length_b [10.2851]
_cell_length_c [14.1856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAl2Ru]
_chemical_formula_sum '[Li2 Al4 Ru2]'
_cell_volume [1490.8934]
_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 0.0000 0.0000 1
Al Al1 4 0.0000 0.2706 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.0000 1
] | 0.003 | 2.647 | 0.004 | 0.7483 |
MP | Ga3Pb3N5 | data_[Ga6Pb6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0497]
_cell_length_b [7.5161]
_cell_length_c [8.7621]
_cell_angle_alpha [102.0886]
_cell_angle_beta [99.1405]
_cell_angle_gamma [96.3432]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ga3Pb3N5]
_chemical_formula_sum '[Ga6 Pb6 N10]'
_cell_volume [380.3441]
_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 0.0976 0.6903 0.0342 1
Ga Ga1 2 0.1275 0.9098 0.7313 1
Ga Ga2 2 0.2983 0.0006 0.3968 1
Pb Pb3 2 0.2433 0.5177 0.3635 1
Pb Pb4 2 0.2525 0.3082 0.6919 1
Pb Pb5 2 0.3658 0.1536 0.1073 1
N N6 2 0.0425 0.8610 0.2325 1
N N7 2 0.1435 0.2317 0.4115 1
N N8 2 0.1835 0.4642 0.0986 1
N N9 2 0.2581 0.8485 0.9249 1
N N10 2 0.3763 0.0084 0.6288 1
] | 0.465 | 0.405 | 0.1954 | 0.2569 |
MP | Na5Li4Ti5O14 | data_[Na5Li4Ti5O14]
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
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2265]
_cell_length_b [7.0139]
_cell_length_c [8.1893]
_cell_angle_alpha [88.7449]
_cell_angle_beta [78.0271]
_cell_angle_gamma [82.3068]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Li4Ti5O14]
_chemical_formula_sum '[Na5 Li4 Ti5 O14]'
_cell_volume [291.0278]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0723 0.8652 0.3574 1
Na Na1 1 0.3579 0.2766 0.7843 1
Na Na2 1 0.5120 0.0000 0.5021 1
Na Na3 1 0.6470 0.7050 0.2049 1
Na Na4 1 0.9166 0.1431 0.6403 1
Li Li5 1 0.2170 0.5669 0.0655 1
Li Li6 1 0.5684 0.8498 0.8608 1
Li Li7 1 0.7780 0.4251 0.9360 1
Li Li8 1 0.8613 0.2917 0.2832 1
Ti Ti9 1 0.0022 0.0072 0.0038 1
Ti Ti10 1 0.1388 0.7145 0.7300 1
Ti Ti11 1 0.2853 0.4274 0.4180 1
Ti Ti12 1 0.4312 0.1505 0.1404 1
Ti Ti13 1 0.7111 0.5719 0.5777 1
O O14 1 0.0303 0.4526 0.6626 1
O O15 1 0.1116 0.2557 0.0440 1
O O16 1 0.2074 0.1692 0.3723 1
O O17 1 0.2203 0.9691 0.7683 1
O O18 1 0.3081 0.8980 0.0934 1
O O19 1 0.3983 0.6865 0.4864 1
O O20 1 0.4651 0.5824 0.8006 1
O O21 1 0.4965 0.4165 0.1818 1
O O22 1 0.5954 0.3246 0.5188 1
O O23 1 0.6885 0.1372 0.9219 1
O O24 1 0.7431 0.0182 0.2179 1
O O25 1 0.8329 0.8180 0.6244 1
O O26 1 0.9337 0.7223 0.9519 1
O O27 1 0.9698 0.5549 0.3508 1
] | 0.042 | 0.017 | 0.0329 | 0.0232 |
MP | CrAg3ClO4 | data_[Cr2Ag6Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [7.4756]
_cell_length_b [7.4756]
_cell_length_c [5.3707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CrAg3ClO4]
_chemical_formula_sum '[Cr2 Ag6 Cl2 O8]'
_cell_volume [300.1420]
_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
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.2500 0.2500 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.8961 1
Cl Cl3 2 0.0000 0.5000 0.3724 1
O O4 8 0.0000 0.1812 0.8137 1
] | 1.386 | 0.012 | 0.3775 | 0.0176 |
MP | KUC3O10 | data_[K4U4C12O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4828]
_cell_length_b [19.8049]
_cell_length_c [9.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KUC3O10]
_chemical_formula_sum '[K4 U4 C12 O40]'
_cell_volume [972.9746]
_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 0.0090 0.6207 0.1069 1
U U1 4 0.0472 0.6630 0.5101 1
C C2 4 0.1446 0.0021 0.0604 1
C C3 4 0.4128 0.2169 0.6902 1
C C4 4 0.4796 0.2238 0.2982 1
O O5 4 0.0497 0.5366 0.8572 1
O O6 4 0.1283 0.1644 0.8721 1
O O7 4 0.2132 0.2250 0.5648 1
O O8 4 0.2240 0.6568 0.3917 1
O O9 4 0.2341 0.0607 0.1057 1
O O10 4 0.2664 0.5535 0.6053 1
O O11 4 0.2954 0.5454 0.9250 1
O O12 4 0.3100 0.7300 0.0803 1
O O13 4 0.3280 0.1725 0.2579 1
O O14 4 0.4376 0.6656 0.7653 1
] | 0.646 | 0.604 | 0.2418 | 0.3343 |
MP | Fe2SiO4 | data_[Fe16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Fd-3m]
_cell_length_a [8.3339]
_cell_length_b [8.3339]
_cell_length_c [8.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Fe2SiO4]
_chemical_formula_sum '[Fe16 Si8 O32]'
_cell_volume [578.8127]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 16 0.1250 0.1250 0.6250 1
Si Si1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1157 0.1157 0.8843 1
] | 2.71 | 0.039 | 0.5243 | 0.0447 |
MP | Ca(IO6)2 | data_[Ca8I16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.5727]
_cell_length_b [25.8724]
_cell_length_c [6.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ca(IO6)2]
_chemical_formula_sum '[Ca8 I16 O96]'
_cell_volume [2126.7897]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.0715 1
I I1 16 0.0209 0.3802 0.4360 1
O O2 16 0.0313 0.0649 0.7902 1
O O3 16 0.0430 0.3199 0.2969 1
O O4 16 0.0521 0.4136 0.6931 1
O O5 16 0.0903 0.2544 0.8216 1
O O6 16 0.0939 0.1542 0.0662 1
O O7 16 0.1244 0.0150 0.3899 1
] | 1.413 | 0.445 | 0.3814 | 0.2737 |
MP | Mg2Ta2Mn2O9 | data_[Mg4Ta4Mn4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.2994]
_cell_length_b [5.2994]
_cell_length_c [14.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Mg2Ta2Mn2O9]
_chemical_formula_sum '[Mg4 Ta4 Mn4 O18]'
_cell_volume [351.4005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3333 0.6667 0.8080 1
Ta Ta1 4 0.0000 0.0000 0.1455 1
Mn Mn2 4 0.3333 0.6667 0.5196 1
O O3 12 0.0340 0.3425 0.4117 1
O O4 6 0.0000 0.2870 0.7500 1
] | 2.998 | 0.002 | 0.5481 | 0.0042 |
MP | K2MoH(OF2)2 | data_[K8Mo4H4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [6.2917]
_cell_length_b [6.2965]
_cell_length_c [18.3006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoH(OF2)2]
_chemical_formula_sum '[K8 Mo4 H4 O8 F16]'
_cell_volume [722.0631]
_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 0.2477 0.1490 0.2494 1
K K1 4 0.3014 0.6683 0.3968 1
Mo Mo2 4 0.2033 0.6551 0.1302 1
H H3 4 0.2797 0.1808 0.0089 1
O O4 4 0.0022 0.5305 0.8653 1
O O5 4 0.2308 0.6767 0.0367 1
F F6 4 0.0182 0.5930 0.6350 1
F F7 4 0.2159 0.6830 0.2451 1
F F8 4 0.4327 0.0571 0.6535 1
F F9 4 0.4502 0.6294 0.6551 1
] | 3.482 | 0.288 | 0.5839 | 0.2029 |
MP | ZnSnF6 | data_[Zn3Sn3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3316]
_cell_length_b [5.3316]
_cell_length_c [14.0916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSnF6]
_chemical_formula_sum '[Zn3 Sn3 F18]'
_cell_volume [346.8978]
_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
[
Zn Zn0 3 -0.0000 0.0000 0.5000 1
Sn Sn1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0046 0.6178 0.7488 1
] | 3.715 | 0.0 | 0.5997 | 0.0 |
MP | H2W2O7 | data_[H16W16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.4209]
_cell_length_b [10.4284]
_cell_length_c [10.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H2W2O7]
_chemical_formula_sum '[H16 W16 O56]'
_cell_volume [1133.0499]
_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
[
H H0 16 0.0569 0.4527 0.3263 1
W W1 16 0.1249 0.1246 0.4989 1
O O2 16 0.0001 0.3175 0.8754 1
O O3 16 0.0671 0.2500 0.6252 1
O O4 8 0.0000 0.0000 0.1934 1
O O5 8 0.0000 0.0000 0.5585 1
O O6 8 0.0000 0.0000 0.8833 1
] | 2.069 | 0.054 | 0.4627 | 0.0577 |
MP | Li2MnSnS4 | data_[Li8Mn4Sn4S16]
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
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.8111]
_cell_length_b [8.0796]
_cell_length_c [6.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2MnSnS4]
_chemical_formula_sum '[Li8 Mn4 Sn4 S16]'
_cell_volume [720.1768]
_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 0.0795 0.7551 0.1434 1
Li Li1 4 0.1648 0.9996 0.6457 1
Mn Mn2 4 0.1658 0.5064 0.6340 1
Sn Sn3 4 0.0864 0.2559 0.1352 1
S S4 4 0.0801 0.7483 0.7574 1
S S5 4 0.0899 0.2573 0.7574 1
S S6 4 0.1667 0.5028 0.2613 1
S S7 4 0.1692 0.0084 0.2576 1
] | 1.105 | 0.001 | 0.3333 | 0.0024 |
MP | B(HO)3 | data_[B4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8811]
_cell_length_b [6.9660]
_cell_length_c [6.9720]
_cell_angle_alpha [60.0622]
_cell_angle_beta [77.0063]
_cell_angle_gamma [79.5118]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B(HO)3]
_chemical_formula_sum '[B4 H12 O12]'
_cell_volume [281.2176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.2432 0.4474 0.2424 1
B B1 2 0.2564 0.7793 0.5738 1
H H2 2 0.2423 0.7551 0.9762 1
H H3 2 0.2463 0.4058 0.5500 1
H H4 2 0.2485 0.4720 0.8421 1
H H5 2 0.2512 0.8202 0.2673 1
H H6 2 0.2552 0.1793 0.1992 1
H H7 2 0.2553 0.0459 0.6159 1
O O8 2 0.2359 0.6756 0.1433 1
O O9 2 0.2465 0.3199 0.4694 1
O O10 2 0.2486 0.3461 0.1145 1
O O11 2 0.2503 0.5520 0.6756 1
O O12 2 0.2581 0.8793 0.7010 1
O O13 2 0.2595 0.9055 0.3460 1
] | 6.057 | 0.0 | 0.7215 | 0.0 |
MP | Li4CoNi3(PO4)4 | data_[Li4Co1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7323]
_cell_length_b [5.9414]
_cell_length_c [10.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4CoNi3(PO4)4]
_chemical_formula_sum '[Li4 Co1 Ni3 P4 O16]'
_cell_volume [285.4547]
_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 0.5011 0.2504 0.5004 1
Li Li1 2 0.9995 0.2497 0.0004 1
Co Co2 1 0.0248 0.0000 0.2790 1
Ni Ni3 1 0.4800 0.0000 0.7761 1
Ni Ni4 1 0.5197 0.5000 0.2233 1
Ni Ni5 1 0.9803 0.5000 0.7249 1
P P6 1 0.0838 0.5000 0.4057 1
P P7 1 0.4156 0.5000 0.9057 1
P P8 1 0.5830 0.0000 0.0933 1
P P9 1 0.9158 0.0000 0.5954 1
O O10 2 0.2268 0.2940 0.3339 1
O O11 2 0.2738 0.2930 0.8344 1
O O12 2 0.7239 0.2072 0.1643 1
O O13 2 0.7743 0.2075 0.6659 1
O O14 1 0.2009 0.5000 0.5488 1
O O15 1 0.2401 0.0000 0.5998 1
O O16 1 0.2594 0.0000 0.0983 1
O O17 1 0.2983 0.5000 0.0487 1
O O18 1 0.7015 0.0000 0.9501 1
O O19 1 0.7397 0.5000 0.8998 1
O O20 1 0.7602 0.5000 0.3998 1
O O21 1 0.7979 0.0000 0.4525 1
] | 2.683 | 0.012 | 0.5219 | 0.0176 |
MP | MnFeC5N6O | data_[Mn4Fe4C20N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9443]
_cell_length_b [7.4993]
_cell_length_c [10.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnFeC5N6O]
_chemical_formula_sum '[Mn4 Fe4 C20 N24 O4]'
_cell_volume [1144.8429]
_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 0.1778 0.7500 0.8574 1
Fe Fe1 4 0.0577 0.7500 0.3078 1
C C2 8 0.0289 0.0663 0.7519 1
C C3 8 0.1535 0.5667 0.3362 1
C C4 4 0.1069 0.7500 0.1434 1
N N5 8 0.0810 0.5463 0.7838 1
N N6 8 0.2097 0.0462 0.3530 1
N N7 4 0.0154 0.7500 0.4508 1
N N8 4 0.1361 0.7500 0.0436 1
O O9 4 0.0129 0.2500 0.4505 1
] | 1.394 | 0.518 | 0.3787 | 0.3027 |
MP | Sr2CdN2 | data_[Sr4Cd2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8888]
_cell_length_b [3.8888]
_cell_length_c [13.7901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2CdN2]
_chemical_formula_sum '[Sr4 Cd2 N4]'
_cell_volume [208.5420]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.1649 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
N N2 4 0.0000 0.0000 0.3492 1
] | 0.556 | 0.074 | 0.2197 | 0.0737 |
MP | Na10Zr6Si7(PO18)2 | data_[Na20Zr12Si14P4O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2441]
_cell_length_b [9.3364]
_cell_length_c [22.7574]
_cell_angle_alpha [89.1126]
_cell_angle_beta [89.9519]
_cell_angle_gamma [60.3890]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na10Zr6Si7(PO18)2]
_chemical_formula_sum '[Na20 Zr12 Si14 P4 O72]'
_cell_volume [1707.3321]
_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 1 0.0167 0.0313 0.9752 1
Na Na1 1 0.1018 0.4516 0.2960 1
Na Na2 1 0.1299 0.1055 0.1221 1
Na Na3 1 0.1982 0.2508 0.5523 1
Na Na4 1 0.2559 0.8625 0.3724 1
Na Na5 1 0.2879 0.3704 0.1426 1
Na Na6 1 0.3108 0.6186 0.5857 1
Na Na7 1 0.4474 0.7540 0.9479 1
Na Na8 1 0.4698 0.4332 0.7854 1
Na Na9 1 0.5215 0.7900 0.7734 1
Na Na10 1 0.5537 0.5225 0.1988 1
Na Na11 1 0.5884 0.1885 0.0287 1
Na Na12 1 0.6074 0.0871 0.2546 1
Na Na13 1 0.6769 0.6870 0.3165 1
Na Na14 1 0.7309 0.1540 0.6305 1
Na Na15 1 0.7876 0.7843 0.4668 1
Na Na16 1 0.8829 0.4640 0.9083 1
Na Na17 1 0.8872 0.8414 0.8650 1
Na Na18 1 0.9503 0.5008 0.7018 1
Na Na19 1 0.9789 0.0149 0.4983 1
Zr Zr20 1 0.1342 0.7203 0.2136 1
Zr Zr21 1 0.1371 0.7314 0.7154 1
Zr Zr22 1 0.1956 0.6058 0.4500 1
Zr Zr23 1 0.1981 0.6106 0.9558 1
Zr Zr24 1 0.4711 0.0673 0.3838 1
Zr Zr25 1 0.4733 0.0549 0.8841 1
Zr Zr26 1 0.5266 0.9506 0.6199 1
Zr Zr27 1 0.5371 0.9344 0.1180 1
Zr Zr28 1 0.8040 0.3976 0.0492 1
Zr Zr29 1 0.8054 0.3901 0.5468 1
Zr Zr30 1 0.8587 0.2808 0.2899 1
Zr Zr31 1 0.8653 0.2703 0.7841 1
Si Si32 1 0.0431 0.3279 0.4172 1
Si Si33 1 0.0938 0.1005 0.6525 1
Si Si34 1 0.1987 0.8993 0.8448 1
Si Si35 1 0.2397 0.2252 0.0139 1
Si Si36 1 0.3748 0.6681 0.0833 1
Si Si37 1 0.4286 0.4435 0.3188 1
Si Si38 1 0.5349 0.2341 0.5118 1
Si Si39 1 0.5736 0.5655 0.6783 1
Si Si40 1 0.6276 0.3346 0.9169 1
Si Si41 1 0.7131 0.9989 0.7520 1
Si Si42 1 0.7673 0.7737 0.9886 1
Si Si43 1 0.8677 0.5650 0.1803 1
Si Si44 1 0.9035 0.8899 0.3448 1
Si Si45 1 0.9535 0.6731 0.5820 1
P P46 1 0.1413 0.4362 0.8227 1
P P47 1 0.2904 0.0024 0.2495 1
P P48 1 0.4681 0.7718 0.4864 1
P P49 1 0.7972 0.1079 0.1547 1
O O50 1 0.0018 0.2226 0.7077 1
O O51 1 0.0044 0.8342 0.4080 1
O O52 1 0.0056 0.7589 0.2925 1
O O53 1 0.0312 0.0768 0.8340 1
O O54 1 0.0413 0.5699 0.1887 1
O O55 1 0.0541 0.7063 0.5272 1
O O56 1 0.0582 0.2359 0.0253 1
O O57 1 0.0596 0.6386 0.6434 1
O O58 1 0.0671 0.4892 0.4282 1
O O59 1 0.0922 0.5531 0.8766 1
O O60 1 0.0985 0.9246 0.6640 1
O O61 1 0.1194 0.1554 0.2620 1
O O62 1 0.1606 0.8207 0.9044 1
O O63 1 0.1796 0.5090 0.7675 1
O O64 1 0.2247 0.1676 0.4021 1
O O65 1 0.2261 0.4041 0.9988 1
O O66 1 0.2431 0.7820 0.7874 1
O O67 1 0.2632 0.7170 0.0234 1
O O68 1 0.2657 0.8544 0.2342 1
O O69 1 0.2761 0.0811 0.6409 1
O O70 1 0.2892 0.6282 0.1397 1
O O71 1 0.2987 0.2729 0.8387 1
O O72 1 0.3076 0.7613 0.4747 1
O O73 1 0.3269 0.5091 0.2556 1
O O74 1 0.3303 0.5676 0.3721 1
O O75 1 0.3326 0.0981 0.9608 1
O O76 1 0.3483 0.1608 0.0766 1
O O77 1 0.3643 0.9156 0.8573 1
O O78 1 0.3699 0.0487 0.1975 1
O O79 1 0.3762 0.4196 0.4992 1
O O80 1 0.3885 0.5838 0.6868 1
O O81 1 0.3997 0.8268 0.0992 1
O O82 1 0.4082 0.9517 0.3042 1
O O83 1 0.4368 0.8845 0.5385 1
O O84 1 0.4421 0.2618 0.3308 1
O O85 1 0.4454 0.4978 0.9282 1
O O86 1 0.4871 0.1617 0.5696 1
O O87 1 0.5075 0.8393 0.4283 1
O O88 1 0.5583 0.5030 0.0760 1
O O89 1 0.5616 0.7448 0.6668 1
O O90 1 0.5619 0.1166 0.4546 1
O O91 1 0.6041 0.1729 0.9108 1
O O92 1 0.6098 0.4299 0.3074 1
O O93 1 0.6167 0.0210 0.6895 1
O O94 1 0.6186 0.9677 0.8075 1
O O95 1 0.6220 0.6000 0.4982 1
O O96 1 0.6336 0.1001 0.1480 1
O O97 1 0.6572 0.8391 0.9277 1
O O98 1 0.6573 0.4482 0.6212 1
O O99 1 0.6768 0.8924 0.0449 1
O O100 1 0.6815 0.4954 0.7398 1
O O101 1 0.7062 0.7491 0.1708 1
O O102 1 0.7075 0.2367 0.5229 1
O O103 1 0.7121 0.3751 0.8603 1
O O104 1 0.7178 0.9051 0.3499 1
O O105 1 0.7220 0.1691 0.7602 1
O O106 1 0.7515 0.2948 0.9750 1
O O107 1 0.7661 0.8313 0.5810 1
O O108 1 0.7664 0.2273 0.2060 1
O O109 1 0.7794 0.5924 0.0006 1
O O110 1 0.8317 0.4912 0.2413 1
O O111 1 0.8386 0.1674 0.0966 1
O O112 1 0.8814 0.0699 0.3245 1
O O113 1 0.8915 0.4454 0.1254 1
O O114 1 0.9016 0.8388 0.7524 1
O O115 1 0.9239 0.3775 0.3582 1
O O116 1 0.9421 0.5055 0.5685 1
O O117 1 0.9462 0.7603 0.9760 1
O O118 1 0.9468 0.9370 0.1711 1
O O119 1 0.9684 0.2824 0.4743 1
O O120 1 0.9822 0.1785 0.5918 1
O O121 1 0.9884 0.4146 0.8102 1
] | 3.981 | 0.015 | 0.6166 | 0.021 |
MP | RbTeF5 | data_[Rb8Te8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2978]
_cell_length_b [6.3846]
_cell_length_c [11.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTeF5]
_chemical_formula_sum '[Rb8 Te8 F40]'
_cell_volume [1071.9621]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0969 0.7500 0.5064 1
Rb Rb1 4 0.1001 0.2500 0.8382 1
Te Te2 4 0.0758 0.2500 0.2144 1
Te Te3 4 0.2414 0.7500 0.0381 1
F F4 8 0.0260 0.0251 0.3202 1
F F5 8 0.0788 0.0331 0.0909 1
F F6 8 0.2209 0.0336 0.6535 1
F F7 8 0.2460 0.0239 0.4186 1
F F8 4 0.0540 0.7500 0.8274 1
F F9 4 0.1240 0.2500 0.5168 1
] | 4.886 | 0.0 | 0.6674 | 0.0 |
MP | Na2MgVF7 | data_[Na8Mg4V4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3210]
_cell_length_b [10.4511]
_cell_length_c [7.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2MgVF7]
_chemical_formula_sum '[Na8 Mg4 V4 F28]'
_cell_volume [578.2872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.2500 0.2500 0.2500 1
V V3 4 0.0000 0.0000 0.5000 1
F F4 16 0.1994 0.1165 0.4343 1
F F5 8 0.0000 0.0934 0.7305 1
F F6 4 0.0000 0.2500 0.1597 1
] | 2.519 | 0.0 | 0.5073 | 0.0 |
MP | NaH4CNO2 | data_[Na4H16C4N4O8]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0373]
_cell_length_b [10.6197]
_cell_length_c [6.6434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH4CNO2]
_chemical_formula_sum '[Na4 H16 C4 N4 O8]'
_cell_volume [416.1204]
_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 0.0020 0.1718 0.9350 1
H H1 4 0.1767 0.0491 0.3183 1
H H2 4 0.2836 0.6168 0.2806 1
H H3 4 0.3548 0.0063 0.1951 1
H H4 4 0.3962 0.7455 0.3612 1
C C5 4 0.3230 0.0653 0.7010 1
N N6 4 0.2335 0.1563 0.6184 1
O O7 4 0.1905 0.0204 0.1819 1
O O8 4 0.2492 0.7033 0.3227 1
] | 5.825 | 0.159 | 0.7116 | 0.1317 |
MP | Sm2Nb2S7O30 | data_[Sm4Nb4S14O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [12.9551]
_cell_length_b [12.9551]
_cell_length_c [7.2255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sm2Nb2S7O30]
_chemical_formula_sum '[Sm4 Nb4 S14 O60]'
_cell_volume [1212.6731]
_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
[
Sm Sm0 4 0.1990 0.3010 0.5925 1
Nb Nb1 4 0.1379 0.6379 0.0171 1
S S2 8 0.0646 0.8240 0.7055 1
S S3 4 0.1232 0.3768 0.1036 1
S S4 2 0.0000 0.5000 0.6547 1
O O5 8 0.0088 0.3587 0.1258 1
O O6 8 0.0430 0.2080 0.6789 1
O O7 8 0.0650 0.0753 0.2621 1
O O8 8 0.1057 0.7687 0.8799 1
O O9 8 0.1303 0.7910 0.5500 1
O O10 4 0.0660 0.5660 0.7753 1
O O11 4 0.0669 0.4331 0.5414 1
O O12 4 0.1566 0.3434 0.9212 1
O O13 4 0.1749 0.3251 0.2566 1
O O14 4 0.1994 0.6994 0.2073 1
] | 0.117 | 0.0 | 0.0725 | 0.0 |
MP | Sm2Si2O7 | data_[Sm8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6628]
_cell_length_b [6.7707]
_cell_length_c [12.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2Si2O7]
_chemical_formula_sum '[Sm8 Si8 O28]'
_cell_volume [547.6932]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1505 0.6753 0.3466 1
Sm Sm1 4 0.4718 0.6094 0.1379 1
Si Si2 4 0.1038 0.1725 0.4146 1
Si Si3 4 0.2911 0.0793 0.1099 1
O O4 4 0.0948 0.2198 0.0309 1
O O5 4 0.1257 0.5914 0.1598 1
O O6 4 0.2034 0.0144 0.2108 1
O O7 4 0.2096 0.1706 0.8502 1
O O8 4 0.2755 0.5126 0.9502 1
O O9 4 0.3370 0.6057 0.5406 1
O O10 4 0.4985 0.2217 0.1671 1
] | 4.907 | 0.022 | 0.6684 | 0.0285 |
MP | LiNb(PO3)4 | data_[Li4Nb4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5881]
_cell_length_b [8.7243]
_cell_length_c [15.9603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNb(PO3)4]
_chemical_formula_sum '[Li4 Nb4 P16 O48]'
_cell_volume [978.6178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1327 0.0838 0.5733 1
Nb Nb1 4 0.3113 0.6584 0.3539 1
P P2 4 0.1067 0.0306 0.3104 1
P P3 4 0.2336 0.7355 0.5481 1
P P4 4 0.3523 0.5507 0.7163 1
P P5 4 0.3653 0.2276 0.9297 1
O O6 4 0.0838 0.6061 0.2237 1
O O7 4 0.1130 0.6232 0.0365 1
O O8 4 0.1151 0.6355 0.8372 1
O O9 4 0.1988 0.6404 0.4650 1
O O10 4 0.2060 0.0621 0.2383 1
O O11 4 0.2062 0.6322 0.6260 1
O O12 4 0.2397 0.1197 0.4006 1
O O13 4 0.2692 0.0946 0.8713 1
O O14 4 0.4218 0.2178 0.0305 1
O O15 4 0.4321 0.6625 0.7937 1
O O16 4 0.4542 0.7151 0.0941 1
O O17 4 0.4932 0.0430 0.1954 1
] | 1.126 | 0.105 | 0.3369 | 0.0964 |
MP | Ta2ZnRe | data_[Ta4Zn2Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1467]
_cell_length_b [10.7090]
_cell_length_c [15.1307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta2ZnRe]
_chemical_formula_sum '[Ta4 Zn2 Re2]'
_cell_volume [1644.1063]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2247 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.006 | 4.332 | 0.007 | 0.9194 |
MP | NdZrNO2 | data_[Nd4Zr4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7662]
_cell_length_b [5.9550]
_cell_length_c [9.9856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdZrNO2]
_chemical_formula_sum '[Nd4 Zr4 N4 O8]'
_cell_volume [282.3504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2207 0.5511 0.7419 1
Zr Zr1 2 0.0000 0.0000 0.5000 1
Zr Zr2 2 0.5000 0.0000 0.0000 1
N N3 4 0.1453 0.7044 0.4415 1
O O4 4 0.2270 0.2071 0.4335 1
O O5 4 0.3663 0.5412 0.2501 1
] | 2.022 | 0.054 | 0.4576 | 0.0577 |
MP | Li4CoNi5O12 | data_[Li8Co2Ni10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0439]
_cell_length_b [8.4693]
_cell_length_c [9.9976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4CoNi5O12]
_chemical_formula_sum '[Li8 Co2 Ni10 O24]'
_cell_volume [426.7436]
_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 0.1019 0.7625 0.7529 1
Li Li1 4 0.1041 0.2357 0.7516 1
Co Co2 2 0.0000 0.0011 0.0000 1
Ni Ni3 2 0.0000 0.1616 0.5000 1
Ni Ni4 2 0.0000 0.3357 0.0000 1
Ni Ni5 2 0.0000 0.4999 0.5000 1
Ni Ni6 2 0.0000 0.6665 0.0000 1
Ni Ni7 2 0.0000 0.8314 0.5000 1
O O8 4 0.1429 0.6776 0.3909 1
O O9 4 0.1464 0.1695 0.1063 1
O O10 4 0.1474 0.8329 0.1055 1
O O11 4 0.1636 0.9961 0.4043 1
O O12 4 0.1704 0.3231 0.3984 1
O O13 4 0.1811 0.5010 0.0944 1
] | 0.176 | 0.059 | 0.0985 | 0.0618 |
MP | NaMg30TiO32 | data_[Na1Mg30Ti1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5509]
_cell_length_b [8.5509]
_cell_length_c [8.5277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaMg30TiO32]
_chemical_formula_sum '[Na1 Mg30 Ti1 O32]'
_cell_volume [623.5306]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2531 0.2540 1
Mg Mg2 8 0.2502 0.5000 0.2510 1
Mg Mg3 4 0.2491 0.2491 0.5000 1
Mg Mg4 4 0.2511 0.2511 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ti Ti9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2491 0.2491 0.2495 1
O O11 4 0.0000 0.2503 0.0000 1
O O12 4 0.0000 0.2624 0.5000 1
O O13 4 0.0000 0.5000 0.2468 1
O O14 4 0.2500 0.5000 0.0000 1
O O15 4 0.2519 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2312 1
O O17 2 0.5000 0.5000 0.2489 1
] | 0.558 | 0.018 | 0.2203 | 0.0243 |
MP | Na2CoBAsO7 | data_[Na4Co2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4022]
_cell_length_b [6.4157]
_cell_length_c [9.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CoBAsO7]
_chemical_formula_sum '[Na4 Co2 B2 As2 O14]'
_cell_volume [319.0927]
_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 0.2351 0.0003 0.7790 1
Co Co1 2 0.2179 0.7500 0.3340 1
B B2 2 0.2702 0.7500 0.0793 1
As As3 2 0.2864 0.2500 0.4342 1
O O4 4 0.2034 0.0462 0.3175 1
O O5 2 0.0470 0.7500 0.1486 1
O O6 2 0.1259 0.2500 0.5892 1
O O7 2 0.3048 0.7500 0.9389 1
O O8 2 0.3964 0.7500 0.5286 1
O O9 2 0.4569 0.7500 0.1927 1
] | 0.331 | 0.113 | 0.1551 | 0.1019 |
MP | Sr2PIO4 | data_[Sr8P4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2250]
_cell_length_b [9.0198]
_cell_length_c [8.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2PIO4]
_chemical_formula_sum '[Sr8 P4 I4 O16]'
_cell_volume [656.5183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1485 0.6951 0.5409 1
Sr Sr1 4 0.2473 0.1711 0.4514 1
P P2 4 0.0445 0.0535 0.7427 1
I I3 4 0.4933 0.5962 0.2436 1
O O4 4 0.0722 0.6118 0.2141 1
O O5 4 0.1041 0.0829 0.9372 1
O O6 4 0.1296 0.1650 0.6691 1
O O7 4 0.1371 0.5829 0.8380 1
] | 4.285 | 0.0 | 0.6347 | 0.0 |
MP | Na22S10Cl3O40 | data_[Na88S40Cl12O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [16.1878]
_cell_length_b [16.1878]
_cell_length_c [16.1878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Na22S10Cl3O40]
_chemical_formula_sum '[Na88 S40 Cl12 O160]'
_cell_volume [4241.9615]
_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 48 0.0975 0.3738 0.3679 1
Na Na1 24 0.0000 0.2500 0.0444 1
Na Na2 16 0.0757 0.4243 0.5757 1
S S3 24 0.0000 0.2500 0.2308 1
S S4 16 0.0396 0.0396 0.0396 1
Cl Cl5 12 0.0000 0.2500 0.8750 1
O O6 48 0.0189 0.1768 0.2832 1
O O7 48 0.0202 0.1783 0.5738 1
O O8 48 0.0226 0.0400 0.4164 1
O O9 16 0.0924 0.0924 0.0924 1
] | 5.067 | 0.037 | 0.6765 | 0.0429 |
MP | N2 | data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [3.8043]
_cell_length_b [3.8043]
_cell_length_c [3.8043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [55.0583]
_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
[
N N0 8 0.1644 0.1644 0.1644 1
] | 3.959 | 1.468 | 0.6152 | 0.5614 |
MP | TaGaBi2O7 | data_[Ta4Ga4Bi8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3864]
_cell_length_b [7.4860]
_cell_length_c [10.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TaGaBi2O7]
_chemical_formula_sum '[Ta4 Ga4 Bi8 O28]'
_cell_volume [583.5666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
Bi Bi3 4 0.2500 0.2500 0.2500 1
O O4 16 0.1981 0.4537 0.8754 1
O O5 4 0.0000 0.2500 0.0731 1
O O6 4 0.0000 0.2500 0.3735 1
O O7 4 0.0000 0.2500 0.6717 1
] | 2.168 | 0.076 | 0.4731 | 0.0752 |
MP | ZnCl2 | data_[Zn2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [3.7156]
_cell_length_b [3.7156]
_cell_length_c [11.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [ZnCl2]
_chemical_formula_sum '[Zn2 Cl4]'
_cell_volume [164.7202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.5000 0.3851 1
] | 3.883 | 0.002 | 0.6105 | 0.0042 |
MP | B20H30C2S | data_[B80H120C8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3462]
_cell_length_b [27.7990]
_cell_length_c [12.3690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B20H30C2S]
_chemical_formula_sum '[B80 H120 C8 S4]'
_cell_volume [2212.2003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0287 0.1231 0.8998 1
B B1 4 0.0463 0.5708 0.6929 1
B B2 4 0.0539 0.6209 0.2788 1
B B3 4 0.0627 0.6279 0.7616 1
B B4 4 0.0643 0.6599 0.3974 1
B B5 4 0.0700 0.6464 0.1541 1
B B6 4 0.1148 0.7180 0.3670 1
B B7 4 0.1158 0.6753 0.6577 1
B B8 4 0.1299 0.5785 0.5815 1
B B9 4 0.1480 0.2016 0.1857 1
B B10 4 0.1499 0.6411 0.5465 1
B B11 4 0.1675 0.1766 0.4438 1
B B12 4 0.1752 0.1257 0.3668 1
B B13 4 0.1808 0.1411 0.2286 1
B B14 4 0.2259 0.6694 0.3259 1
B B15 4 0.2577 0.5840 0.8375 1
B B16 4 0.3039 0.1789 0.3576 1
B B17 4 0.3108 0.5622 0.7301 1
B B18 4 0.3620 0.6690 0.6652 1
B B19 4 0.3826 0.6062 0.6467 1
H H20 4 0.0314 0.6911 0.1108 1
H H21 4 0.0343 0.7140 0.6401 1
H H22 4 0.0380 0.1443 0.6948 1
H H23 4 0.0655 0.2367 0.2200 1
H H24 4 0.0769 0.0401 0.8196 1
H H25 4 0.0783 0.5517 0.4957 1
H H26 4 0.1337 0.5821 0.3092 1
H H27 4 0.1699 0.6297 0.1107 1
H H28 4 0.1892 0.7145 0.2871 1
H H29 4 0.2062 0.7496 0.9347 1
H H30 4 0.2105 0.1302 0.9648 1
H H31 4 0.2223 0.5263 0.1218 1
H H32 4 0.2246 0.2134 0.3968 1
H H33 4 0.2338 0.0347 0.6749 1
H H34 4 0.2374 0.1844 0.5513 1
H H35 4 0.2467 0.2219 0.1462 1
H H36 4 0.2599 0.6318 0.8461 1
H H37 4 0.2626 0.0906 0.4235 1
H H38 4 0.2759 0.0221 0.5456 1
H H39 4 0.2802 0.0267 0.0561 1
H H40 4 0.2979 0.1197 0.2045 1
H H41 4 0.3033 0.5690 0.9379 1
H H42 4 0.3076 0.6826 0.7495 1
H H43 4 0.4104 0.6655 0.3746 1
H H44 4 0.4667 0.7003 0.6578 1
H H45 4 0.4767 0.0042 0.8960 1
H H46 4 0.4797 0.5564 0.3450 1
H H47 4 0.4838 0.6356 0.7430 1
H H48 4 0.4861 0.1868 0.4100 1
H H49 4 0.4886 0.0944 0.8814 1
C C50 4 0.2967 0.0090 0.6340 1
C C51 4 0.4399 0.0217 0.1306 1
S S52 4 0.4288 0.5001 0.7643 1
] | 2.578 | 0.113 | 0.5127 | 0.1019 |
MP | PH10SN3O2 | data_[P2H20S2N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [6.9265]
_cell_length_b [7.1009]
_cell_length_c [7.9011]
_cell_angle_alpha [75.4750]
_cell_angle_beta [86.0695]
_cell_angle_gamma [87.9790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH10SN3O2]
_chemical_formula_sum '[P2 H20 S2 N6 O4]'
_cell_volume [375.2427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2019 0.3605 0.2210 1
H H1 2 0.0219 0.7776 0.1986 1
H H2 2 0.0426 0.0096 0.7522 1
H H3 2 0.1256 0.2199 0.6254 1
H H4 2 0.1495 0.6044 0.9677 1
H H5 2 0.2134 0.7290 0.5837 1
H H6 2 0.2552 0.1210 0.0063 1
H H7 2 0.3083 0.5978 0.4474 1
H H8 2 0.3162 0.8415 0.3887 1
H H9 2 0.3588 0.6377 0.0570 1
H H10 2 0.4635 0.7081 0.5479 1
S S11 2 0.3774 0.1444 0.1257 1
N N12 2 0.0112 0.1537 0.7034 1
N N13 2 0.2256 0.5753 0.0795 1
N N14 2 0.3281 0.7214 0.4936 1
O O15 2 0.0076 0.6970 0.7668 1
O O16 2 0.3046 0.3666 0.3839 1
] | 3.89 | 0.034 | 0.6109 | 0.0402 |
MP | Li2MnP2O7 | data_[Li8Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6261]
_cell_length_b [5.1265]
_cell_length_c [11.7840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li8 Mn4 P8 O28]'
_cell_volume [565.0271]
_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 0.1339 0.2351 0.6384 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0349 0.2996 0.3740 1
O O3 8 0.1125 0.1083 0.4658 1
O O4 8 0.1130 0.3856 0.1107 1
O O5 8 0.1260 0.4663 0.8547 1
O O6 4 0.0000 0.1312 0.2500 1
] | 3.705 | 0.095 | 0.599 | 0.0893 |
MP | KSmP3HO10 | data_[K2Sm2P6H2O20]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0410]
_cell_length_b [7.8193]
_cell_length_c [8.6690]
_cell_angle_alpha [73.7301]
_cell_angle_beta [73.5833]
_cell_angle_gamma [82.5645]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSmP3HO10]
_chemical_formula_sum '[K2 Sm2 P6 H2 O20]'
_cell_volume [438.8268]
_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 0.2113 0.7150 0.5359 1
Sm Sm1 2 0.2270 0.6306 0.0108 1
P P2 2 0.1447 0.0392 0.1389 1
P P3 2 0.3268 0.2306 0.3138 1
P P4 2 0.3276 0.3078 0.8425 1
H H5 2 0.3114 0.1995 0.5787 1
O O6 2 0.0445 0.8466 0.8365 1
O O7 2 0.1341 0.4277 0.8727 1
O O8 2 0.1358 0.8400 0.1736 1
O O9 2 0.1948 0.3932 0.2591 1
O O10 2 0.2541 0.1458 0.5066 1
O O11 2 0.2771 0.1034 0.9503 1
O O12 2 0.2785 0.0646 0.2528 1
O O13 2 0.4107 0.2979 0.6646 1
O O14 2 0.4519 0.7488 0.7442 1
O O15 2 0.4658 0.3701 0.9226 1
] | 5.465 | 0.0 | 0.6955 | 0.0 |
MP | Pb2S(O2F)2 | data_[Pb8S4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
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 [C2/c]
_cell_length_a [14.5521]
_cell_length_b [4.4972]
_cell_length_c [8.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pb2S(O2F)2]
_chemical_formula_sum '[Pb8 S4 O16 F8]'
_cell_volume [544.6338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 8 0.1543 0.4954 0.0760 1
S S1 4 0.0000 0.0487 0.2500 1
O O2 8 0.0014 0.2453 0.3900 1
O O3 8 0.0893 0.1346 0.7937 1
F F4 8 0.2471 0.0230 0.6233 1
] | 3.796 | 0.0 | 0.6049 | 0.0 |
MP | KP | data_[K8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1043]
_cell_length_b [6.6168]
_cell_length_c [11.4321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KP]
_chemical_formula_sum '[K8 P8]'
_cell_volume [461.7539]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1032 0.6165 0.4169 1
K K1 4 0.1649 0.8548 0.7839 1
P P2 4 0.0940 0.0822 0.5294 1
P P3 4 0.1655 0.6889 0.1006 1
] | 1.035 | 0.0 | 0.3212 | 0.0 |
MP | MgTlF3 | data_[Mg1Tl1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1469]
_cell_length_b [4.1469]
_cell_length_c [4.1469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgTlF3]
_chemical_formula_sum '[Mg1 Tl1 F3]'
_cell_volume [71.3119]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.0000 0.5000 1
] | 4.487 | 0.0 | 0.6461 | 0.0 |
MP | MgB2H6O7 | data_[Mg4B8H24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [7.6919]
_cell_length_b [7.6919]
_cell_length_c [8.2237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [MgB2H6O7]
_chemical_formula_sum '[Mg4 B8 H24 O28]'
_cell_volume [486.5552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.2500 1
B B1 8 0.1138 0.6224 0.3940 1
H H2 8 0.0388 0.6368 0.1526 1
H H3 8 0.1039 0.1399 0.8143 1
H H4 8 0.1352 0.1972 0.5437 1
O O5 8 0.0205 0.7081 0.2524 1
O O6 8 0.0246 0.2383 0.8336 1
O O7 8 0.1588 0.7645 0.5095 1
O O8 4 0.0000 0.5000 0.4834 1
] | 5.641 | 0.028 | 0.7035 | 0.0345 |
MP | MnBiSe2I | data_[Mn4Bi4Se8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5366]
_cell_length_b [4.1336]
_cell_length_c [10.1585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnBiSe2I]
_chemical_formula_sum '[Mn4 Bi4 Se8 I4]'
_cell_volume [568.1100]
_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 2 0.0000 0.5000 0.0000 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
Bi Bi2 4 0.2110 0.0000 0.8109 1
Se Se3 4 0.0705 0.5000 0.7567 1
Se Se4 4 0.1346 0.0000 0.0579 1
I I5 4 0.1346 0.0000 0.4295 1
] | 0.716 | 0.006 | 0.2579 | 0.0101 |
MP | ThCl4 | data_[Th4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.5551]
_cell_length_b [6.5551]
_cell_length_c [12.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ThCl4]
_chemical_formula_sum '[Th4 Cl16]'
_cell_volume [557.9596]
_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
[
Th Th0 4 0.0000 0.0000 0.0000 1
Cl Cl1 16 0.1672 0.2158 0.8284 1
] | 3.645 | 0.0 | 0.595 | 0.0 |
MP | NaHS | data_[Na3H3S3]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4935]
_cell_length_b [4.4935]
_cell_length_c [9.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaHS]
_chemical_formula_sum '[Na3 H3 S3]'
_cell_volume [157.7808]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5011 1
H H1 3 0.0000 0.0000 0.1425 1
S S2 3 0.0000 0.0000 0.9924 1
] | 3.147 | 0.002 | 0.5596 | 0.0042 |
MP | P2O5 | data_[P24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.7522]
_cell_length_b [10.7522]
_cell_length_c [13.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [P2O5]
_chemical_formula_sum '[P24 O60]'
_cell_volume [1395.9008]
_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
[
P P0 18 0.0159 0.1597 0.0407 1
P P1 6 0.0000 0.0000 0.3746 1
O O2 18 0.0162 0.1432 0.9250 1
O O3 18 0.0280 0.2915 0.0770 1
O O4 18 0.1419 0.0140 0.5724 1
O O5 6 0.0000 0.0000 0.2707 1
] | 5.541 | 0.051 | 0.699 | 0.0552 |
MP | Mn5OF11 | data_[Mn5O1F11]
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 [P1]
_cell_length_a [5.5384]
_cell_length_b [5.7999]
_cell_length_c [9.3321]
_cell_angle_alpha [72.5690]
_cell_angle_beta [89.7419]
_cell_angle_gamma [64.5877]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5OF11]
_chemical_formula_sum '[Mn5 O1 F11]'
_cell_volume [255.6425]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0046 0.0142 0.3300 1
Mn Mn1 1 0.2334 0.5647 0.0714 1
Mn Mn2 1 0.4942 0.9869 0.8408 1
Mn Mn3 1 0.5253 0.9458 0.1615 1
Mn Mn4 1 0.9940 0.0200 0.6649 1
O O5 1 0.4581 0.7781 0.0333 1
F F6 1 0.0101 0.2415 0.4698 1
F F7 1 0.0599 0.2222 0.7680 1
F F8 1 0.1012 0.2604 0.1411 1
F F9 1 0.4123 0.7775 0.7419 1
F F10 1 0.4236 0.7561 0.3332 1
F F11 1 0.5077 0.2156 0.9638 1
F F12 1 0.5715 0.1980 0.2488 1
F F13 1 0.5748 0.1911 0.6657 1
F F14 1 0.9452 0.7855 0.8689 1
F F15 1 0.9502 0.7813 0.1946 1
F F16 1 0.9701 0.8060 0.5560 1
] | 1.096 | 0.069 | 0.3318 | 0.0698 |
MP | CaRe2C5N10O13 | data_[Ca2Re4C10N20O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7584]
_cell_length_b [10.1022]
_cell_length_c [15.0885]
_cell_angle_alpha [74.5459]
_cell_angle_beta [89.6580]
_cell_angle_gamma [85.8554]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaRe2C5N10O13]
_chemical_formula_sum '[Ca2 Re4 C10 N20 O26]'
_cell_volume [1283.2671]
_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 0.1124 0.3679 0.7865 1
Re Re1 2 0.3217 0.8680 0.6154 1
Re Re2 2 0.4896 0.5624 0.1566 1
C C3 2 0.0003 0.2940 0.0142 1
C C4 2 0.0912 0.3365 0.3172 1
C C5 2 0.1381 0.8351 0.2907 1
C C6 2 0.2668 0.4129 0.5760 1
C C7 2 0.3143 0.0532 0.8676 1
N N8 2 0.0630 0.3286 0.0876 1
N N9 2 0.0831 0.2664 0.4085 1
N N10 2 0.0869 0.6910 0.9121 1
N N11 2 0.1385 0.9655 0.3025 1
N N12 2 0.1802 0.2168 0.3550 1
N N13 2 0.2690 0.8864 0.3134 1
N N14 2 0.3189 0.9785 0.9588 1
N N15 2 0.3259 0.4355 0.4892 1
N N16 2 0.3712 0.3197 0.5522 1
N N17 2 0.4228 0.9460 0.9021 1
O O18 2 0.0126 0.2699 0.9397 1
O O19 2 0.0552 0.4349 0.2531 1
O O20 2 0.0721 0.7446 0.2718 1
O O21 2 0.1809 0.4468 0.6306 1
O O22 2 0.1972 0.8044 0.7076 1
O O23 2 0.2155 0.9857 0.5268 1
O O24 2 0.2575 0.1461 0.8061 1
O O25 2 0.3057 0.4315 0.8528 1
O O26 2 0.4003 0.7298 0.5753 1
O O27 2 0.4008 0.6916 0.0673 1
O O28 2 0.4321 0.5928 0.2608 1
O O29 2 0.4330 0.4036 0.1507 1
O O30 2 0.4669 0.9513 0.6529 1
] | 0.101 | 0.735 | 0.0649 | 0.378 |
MP | SrLaTaNiO6 | data_[Sr10La10Ta10Ni10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [29.6419]
_cell_length_b [5.6660]
_cell_length_c [8.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrLaTaNiO6]
_chemical_formula_sum '[Sr10 La10 Ta10 Ni10 O60]'
_cell_volume [1295.9306]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1009 0.0000 0.8409 1
Sr Sr1 2 0.1046 0.0000 0.3615 1
Sr Sr2 2 0.1963 0.5000 0.4491 1
Sr Sr3 2 0.4968 0.0000 0.7410 1
Sr Sr4 2 0.4980 0.0000 0.2567 1
La La5 2 0.2006 0.5000 0.9453 1
La La6 2 0.3023 0.0000 0.0451 1
La La7 2 0.3088 0.0000 0.5763 1
La La8 2 0.3944 0.5000 0.6567 1
La La9 2 0.4002 0.5000 0.1480 1
Ta Ta10 2 0.0000 0.0000 0.0030 1
Ta Ta11 2 0.0003 0.0000 0.4999 1
Ta Ta12 2 0.1024 0.5000 0.1053 1
Ta Ta13 2 0.2005 0.0000 0.7004 1
Ta Ta14 2 0.2977 0.5000 0.3029 1
Ni Ni15 2 0.0990 0.5000 0.5995 1
Ni Ni16 2 0.2012 0.0000 0.1984 1
Ni Ni17 2 0.2995 0.5000 0.8015 1
Ni Ni18 2 0.3998 0.0000 0.4004 1
Ni Ni19 2 0.4002 0.0000 0.9004 1
O O20 4 0.0470 0.2464 0.5802 1
O O21 4 0.0493 0.2492 0.0092 1
O O22 4 0.1489 0.2539 0.1828 1
O O23 4 0.1525 0.2479 0.6207 1
O O24 4 0.2497 0.2460 0.8035 1
O O25 4 0.2511 0.2561 0.1923 1
O O26 4 0.3471 0.2563 0.3977 1
O O27 4 0.3495 0.2552 0.7999 1
O O28 4 0.4500 0.2649 0.4019 1
O O29 4 0.4518 0.2626 0.9948 1
O O30 2 0.0160 0.0000 0.2624 1
O O31 2 0.0864 0.5000 0.3268 1
O O32 2 0.1151 0.5000 0.8714 1
O O33 2 0.1861 0.0000 0.9306 1
O O34 2 0.2188 0.0000 0.4784 1
O O35 2 0.2820 0.5000 0.5231 1
O O36 2 0.3190 0.5000 0.0792 1
O O37 2 0.3814 0.0000 0.1326 1
O O38 2 0.4133 0.0000 0.6622 1
O O39 2 0.4843 0.5000 0.7350 1
] | 2.295 | 0.021 | 0.486 | 0.0275 |
MP | LuAsO4 | data_[Lu4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.0140]
_cell_length_b [7.0140]
_cell_length_c [6.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LuAsO4]
_chemical_formula_sum '[Lu4 As4 O16]'
_cell_volume [308.8501]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1834 0.3186 1
] | 3.557 | 0.0 | 0.5891 | 0.0 |
MP | Ca(AlS2)2 | data_[Ca32Al64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.1327]
_cell_length_b [20.1484]
_cell_length_c [20.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ca(AlS2)2]
_chemical_formula_sum '[Ca32 Al64 S128]'
_cell_volume [4979.7931]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.2518 1
Ca Ca1 8 0.0000 0.0000 0.0000 1
Ca Ca2 8 0.0000 0.0000 0.5000 1
Al Al3 32 0.0024 0.1368 0.1256 1
Al Al4 32 0.0407 0.1786 0.6249 1
S S5 32 0.1099 0.0458 0.8741 1
S S6 32 0.1217 0.2196 0.8740 1
S S7 32 0.1238 0.1252 0.0410 1
S S8 32 0.1240 0.1249 0.7096 1
] | 3.415 | 0.0 | 0.5792 | 0.0 |
MP | Li3V3(BO5)2 | data_[Li6V6B4O20]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [2.9945]
_cell_length_b [12.0999]
_cell_length_c [9.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3V3(BO5)2]
_chemical_formula_sum '[Li6 V6 B4 O20]'
_cell_volume [340.6399]
_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 0.0003 0.7135 0.2585 1
Li Li1 2 0.0025 0.9998 0.2432 1
Li Li2 2 0.4994 0.5100 0.2618 1
V V3 2 0.0004 0.2852 0.2504 1
V V4 2 0.4784 0.1104 0.0002 1
V V5 2 0.4828 0.8912 0.4814 1
B B6 2 0.4975 0.3587 0.9803 1
B B7 2 0.4992 0.6361 0.5174 1
O O8 2 0.0074 0.6506 0.8645 1
O O9 2 0.0111 0.0736 0.8830 1
O O10 2 0.0112 0.4208 0.3756 1
O O11 2 0.0141 0.8551 0.3693 1
O O12 2 0.4839 0.5399 0.5986 1
O O13 2 0.4921 0.1431 0.6232 1
O O14 2 0.4958 0.7602 0.0906 1
O O15 2 0.4967 0.4582 0.9098 1
O O16 2 0.4976 0.7375 0.6027 1
O O17 2 0.4995 0.3562 0.1327 1
] | 1.35 | 0.049 | 0.3722 | 0.0535 |
MP | SrMgP2O7 | data_[Sr4Mg4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
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 [5.3731]
_cell_length_b [8.3907]
_cell_length_c [13.9455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMgP2O7]
_chemical_formula_sum '[Sr4 Mg4 P8 O28]'
_cell_volume [583.3164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4903 0.6643 0.2779 1
Mg Mg1 4 0.2148 0.1505 0.8927 1
P P2 4 0.0758 0.5345 0.8302 1
P P3 4 0.1674 0.7016 0.4790 1
O O4 4 0.0244 0.1405 0.3453 1
O O5 4 0.1155 0.1701 0.0226 1
O O6 4 0.1758 0.6143 0.9437 1
O O7 4 0.1895 0.1154 0.7377 1
O O8 4 0.2305 0.5956 0.4005 1
O O9 4 0.2933 0.5612 0.7859 1
O O10 4 0.3940 0.6953 0.5858 1
] | 5.63 | 0.0 | 0.703 | 0.0 |
MP | Li3FeO3 | data_[Li24Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [12.6735]
_cell_length_b [12.7488]
_cell_length_c [3.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li3FeO3]
_chemical_formula_sum '[Li24 Fe8 O24]'
_cell_volume [580.5915]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1323 0.2261 0.0000 1
Li Li1 8 0.0000 0.1681 0.5000 1
Fe Fe2 8 0.0000 0.3835 0.5000 1
O O3 16 0.1084 0.2821 0.5000 1
O O4 8 0.0000 0.1007 0.0000 1
] | 1.515 | 0.078 | 0.3957 | 0.0768 |
MP | La2Th5O13 | data_[La6Th15O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9782]
_cell_length_b [3.9782]
_cell_length_c [68.9392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [La2Th5O13]
_chemical_formula_sum '[La6 Th15 O39]'
_cell_volume [944.8539]
_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
[
La La0 3 0.0000 0.0000 0.0013 1
La La1 3 0.0000 0.0000 0.2834 1
Th Th2 3 0.0000 0.0000 0.1434 1
Th Th3 3 0.0000 0.0000 0.4292 1
Th Th4 3 0.0000 0.0000 0.5713 1
Th Th5 3 0.0000 0.0000 0.7153 1
Th Th6 3 0.0000 0.0000 0.8575 1
O O7 3 0.0000 0.0000 0.0368 1
O O8 3 0.0000 0.0000 0.1070 1
O O9 3 0.0000 0.0000 0.1783 1
O O10 3 0.0000 0.0000 0.2487 1
O O11 3 0.0000 0.0000 0.3931 1
O O12 3 0.0000 0.0000 0.4641 1
O O13 3 0.0000 0.0000 0.5353 1
O O14 3 0.0000 0.0000 0.6059 1
O O15 3 0.0000 0.0000 0.6759 1
O O16 3 0.0000 0.0000 0.7498 1
O O17 3 0.0000 0.0000 0.8212 1
O O18 3 0.0000 0.0000 0.8922 1
O O19 3 0.0000 0.0000 0.9691 1
] | 2.425 | 0.032 | 0.4986 | 0.0383 |
MP | LiP5WO15 | data_[Li4P20W4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5039]
_cell_length_b [13.8535]
_cell_length_c [10.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP5WO15]
_chemical_formula_sum '[Li4 P20 W4 O60]'
_cell_volume [1307.0520]
_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 0.0716 0.1328 0.7652 1
P P1 4 0.0156 0.2482 0.9870 1
P P2 4 0.1758 0.5876 0.0158 1
P P3 4 0.1826 0.5751 0.5048 1
P P4 4 0.4723 0.6438 0.9924 1
P P5 4 0.4756 0.6417 0.4896 1
W W6 4 0.4977 0.0009 0.7480 1
O O7 4 0.0649 0.5446 0.8929 1
O O8 4 0.0709 0.2333 0.6337 1
O O9 4 0.0916 0.5136 0.3921 1
O O10 4 0.1040 0.6556 0.5584 1
O O11 4 0.1143 0.2328 0.9095 1
O O12 4 0.1151 0.6669 0.0903 1
O O13 4 0.2761 0.5208 0.1298 1
O O14 4 0.2844 0.5231 0.6353 1
O O15 4 0.2996 0.6502 0.9700 1
O O16 4 0.3014 0.6429 0.4603 1
O O17 4 0.4357 0.0789 0.8913 1
O O18 4 0.4400 0.0791 0.3913 1
O O19 4 0.4680 0.2490 0.9674 1
O O20 4 0.4940 0.6224 0.8613 1
O O21 4 0.4992 0.6212 0.3591 1
] | 2.841 | 0.024 | 0.5354 | 0.0305 |
MP | CsBaCr3F12 | data_[Cs8Ba8Cr24F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5312]
_cell_length_b [10.0846]
_cell_length_c [15.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsBaCr3F12]
_chemical_formula_sum '[Cs8 Ba8 Cr24 F96]'
_cell_volume [2243.0697]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1118 0.3863 0.9649 1
Ba Ba1 8 0.1289 0.8702 0.0016 1
Cr Cr2 8 0.0945 0.3157 0.2285 1
Cr Cr3 8 0.0995 0.0531 0.7386 1
Cr Cr4 8 0.2211 0.3685 0.7685 1
F F5 8 0.0047 0.3316 0.0804 1
F F6 8 0.0226 0.0851 0.5889 1
F F7 8 0.0506 0.1300 0.2073 1
F F8 8 0.1238 0.4961 0.7360 1
F F9 8 0.1396 0.2375 0.7698 1
F F10 8 0.1673 0.3427 0.6222 1
F F11 8 0.1730 0.0094 0.8843 1
F F12 8 0.1794 0.2979 0.3798 1
F F13 8 0.1854 0.7332 0.6982 1
F F14 8 0.1987 0.0137 0.7196 1
F F15 8 0.2218 0.1044 0.0836 1
F F16 4 0.0000 0.1130 0.7500 1
F F17 4 0.0000 0.3755 0.2500 1
] | 2.897 | 0.0 | 0.54 | 0.0 |
MP | InPO6 | data_[In8P8O48]
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 [9.8082]
_cell_length_b [10.1547]
_cell_length_c [12.6927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InPO6]
_chemical_formula_sum '[In8 P8 O48]'
_cell_volume [1012.1192]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0530 0.5710 0.9052 1
In In1 4 0.3107 0.2467 0.6008 1
P P2 4 0.1655 0.1668 0.2871 1
P P3 4 0.3723 0.5374 0.2243 1
O O4 4 0.0004 0.2425 0.1854 1
O O5 4 0.0632 0.0730 0.9629 1
O O6 4 0.0786 0.5989 0.5670 1
O O7 4 0.0930 0.1156 0.5206 1
O O8 4 0.1252 0.0241 0.3003 1
O O9 4 0.2185 0.0008 0.7253 1
O O10 4 0.2762 0.2388 0.4211 1
O O11 4 0.2794 0.1564 0.2369 1
O O12 4 0.3009 0.6134 0.0930 1
O O13 4 0.4656 0.0903 0.7302 1
O O14 4 0.4850 0.7493 0.1053 1
O O15 4 0.4920 0.6223 0.3450 1
] | 0.183 | 0.572 | 0.1014 | 0.3228 |
MP | Si2TeN2 | data_[Si8Te4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.1573]
_cell_length_b [5.6557]
_cell_length_c [5.0076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Si2TeN2]
_chemical_formula_sum '[Si8 Te4 N8]'
_cell_volume [344.3090]
_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
[
Si Si0 8 0.1975 0.3571 0.3637 1
Te Te1 4 0.0000 0.2388 0.4637 1
N N2 8 0.2374 0.3812 0.7013 1
] | 1.072 | 0.226 | 0.3277 | 0.1705 |
MP | ErGaO3 | data_[Er1Ga1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8183]
_cell_length_b [3.8183]
_cell_length_c [3.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErGaO3]
_chemical_formula_sum '[Er1 Ga1 O3]'
_cell_volume [55.6685]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.915 | 0.383 | 0.5414 | 0.2473 |
MP | Li3TiMn4O8 | data_[Li3Ti1Mn4O8]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1245]
_cell_length_b [6.1393]
_cell_length_c [6.1493]
_cell_angle_alpha [119.1703]
_cell_angle_beta [90.7287]
_cell_angle_gamma [119.7593]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3TiMn4O8]
_chemical_formula_sum '[Li3 Ti1 Mn4 O8]'
_cell_volume [165.0790]
_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 0.5000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ti Ti3 1 0.0000 0.0000 0.5000 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Mn Mn5 1 0.0000 0.5000 0.0000 1
Mn Mn6 1 0.0000 0.5000 0.5000 1
Mn Mn7 1 0.5000 0.0000 0.5000 1
O O8 2 0.2161 0.4649 0.7123 1
O O9 2 0.2255 0.4992 0.2737 1
O O10 2 0.2310 0.0012 0.2711 1
O O11 2 0.2465 0.0290 0.7469 1
] | 0.601 | 0.072 | 0.231 | 0.0722 |
MP | Ca16Mn14Al2O43 | data_[Ca32Mn28Al4O86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8401]
_cell_length_b [10.9125]
_cell_length_c [15.2712]
_cell_angle_alpha [89.9112]
_cell_angle_beta [89.8728]
_cell_angle_gamma [88.6491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca16Mn14Al2O43]
_chemical_formula_sum '[Ca32 Mn28 Al4 O86]'
_cell_volume [1805.9637]
_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 1 0.0077 0.0385 0.6203 1
Ca Ca1 1 0.0079 0.9911 0.8865 1
Ca Ca2 1 0.2303 0.7403 0.8709 1
Ca Ca3 1 0.2442 0.2647 0.6372 1
Ca Ca4 1 0.2496 0.7674 0.6251 1
Ca Ca5 1 0.2511 0.2492 0.1158 1
Ca Ca6 1 0.2548 0.2138 0.3762 1
Ca Ca7 1 0.2582 0.2306 0.8800 1
Ca Ca8 1 0.2587 0.7623 0.1070 1
Ca Ca9 1 0.2662 0.7667 0.3825 1
Ca Ca10 1 0.4847 0.4700 0.3650 1
Ca Ca11 1 0.4895 0.4895 0.6398 1
Ca Ca12 1 0.4963 0.4617 0.8749 1
Ca Ca13 1 0.5023 0.0385 0.6152 1
Ca Ca14 1 0.5036 0.9980 0.8865 1
Ca Ca15 1 0.5060 0.9915 0.3765 1
Ca Ca16 1 0.5069 0.0289 0.1281 1
Ca Ca17 1 0.5177 0.5208 0.1217 1
Ca Ca18 1 0.7255 0.7703 0.3652 1
Ca Ca19 1 0.7415 0.2761 0.1202 1
Ca Ca20 1 0.7440 0.7715 0.1248 1
Ca Ca21 1 0.7545 0.2570 0.6353 1
Ca Ca22 1 0.7566 0.2225 0.3735 1
Ca Ca23 1 0.7574 0.2222 0.8777 1
Ca Ca24 1 0.7625 0.7364 0.8829 1
Ca Ca25 1 0.7658 0.7683 0.6077 1
Ca Ca26 1 0.9855 0.5004 0.1106 1
Ca Ca27 1 0.9871 0.4606 0.3696 1
Ca Ca28 1 0.9937 0.9843 0.3803 1
Ca Ca29 1 0.9994 0.0304 0.1184 1
Ca Ca30 1 0.9999 0.5010 0.6410 1
Ca Ca31 1 1.0000 0.4702 0.8762 1
Mn Mn32 1 0.0011 0.7476 0.0015 1
Mn Mn33 1 0.0066 0.2402 0.7556 1
Mn Mn34 1 0.0179 0.7562 0.4997 1
Mn Mn35 1 0.2336 0.4902 0.5103 1
Mn Mn36 1 0.2498 0.5004 0.7571 1
Mn Mn37 1 0.2521 0.9937 0.9972 1
Mn Mn38 1 0.2542 0.0047 0.5084 1
Mn Mn39 1 0.2582 0.4824 0.2337 1
Mn Mn40 1 0.2582 0.0031 0.2461 1
Mn Mn41 1 0.4780 0.7474 0.7567 1
Mn Mn42 1 0.4871 0.7508 0.2460 1
Mn Mn43 1 0.4958 0.2568 0.4973 1
Mn Mn44 1 0.5000 0.2529 0.0009 1
Mn Mn45 1 0.5027 0.2487 0.2513 1
Mn Mn46 1 0.5052 0.2444 0.7513 1
Mn Mn47 1 0.5137 0.7575 0.5054 1
Mn Mn48 1 0.7308 0.4937 0.5107 1
Mn Mn49 1 0.7436 0.5008 0.2494 1
Mn Mn50 1 0.7463 0.5049 0.9941 1
Mn Mn51 1 0.7507 0.0010 0.0022 1
Mn Mn52 1 0.7508 0.0070 0.2475 1
Mn Mn53 1 0.7541 0.0072 0.5033 1
Mn Mn54 1 0.7564 0.4888 0.7560 1
Mn Mn55 1 0.7634 0.9940 0.7499 1
Mn Mn56 1 0.9713 0.7305 0.2638 1
Mn Mn57 1 0.9977 0.2492 1.0000 1
Mn Mn58 1 0.9978 0.2546 0.4982 1
Mn Mn59 1 0.9986 0.2496 0.2479 1
Al Al60 1 0.2321 0.4873 0.9999 1
Al Al61 1 0.2729 0.0152 0.7530 1
Al Al62 1 0.5167 0.7727 0.0005 1
Al Al63 1 0.9790 0.7264 0.7490 1
O O64 1 0.0269 0.7879 0.8519 1
O O65 1 0.0405 0.2557 0.3715 1
O O66 1 0.0440 0.2509 0.8780 1
O O67 1 0.0517 0.7579 0.3716 1
O O68 1 0.0788 0.4125 0.5074 1
O O69 1 0.0977 0.4124 0.2324 1
O O70 1 0.1037 0.8880 0.0221 1
O O71 1 0.1064 0.3849 0.0188 1
O O72 1 0.1130 0.3909 0.7391 1
O O73 1 0.1159 0.9043 0.5271 1
O O74 1 0.1362 0.1375 0.0193 1
O O75 1 0.1418 0.1398 0.2242 1
O O76 1 0.1448 0.6450 0.7342 1
O O77 1 0.1472 0.6405 0.0080 1
O O78 1 0.1484 0.1290 0.7314 1
O O79 1 0.1533 0.1522 0.5199 1
O O80 1 0.1706 0.6502 0.5034 1
O O81 1 0.2186 0.9928 0.3733 1
O O82 1 0.2215 0.0053 0.8721 1
O O83 1 0.2216 0.5152 0.8799 1
O O84 1 0.2837 0.4915 0.6295 1
O O85 1 0.2872 0.9889 0.1211 1
O O86 1 0.2881 0.9963 0.6302 1
O O87 1 0.2931 0.5178 0.1114 1
O O88 1 0.3284 0.8412 0.2510 1
O O89 1 0.3356 0.8558 0.7586 1
O O90 1 0.3422 0.3692 0.4679 1
O O91 1 0.3499 0.3457 0.2771 1
O O92 1 0.3503 0.5994 0.2903 1
O O93 1 0.3580 0.3506 0.7723 1
O O94 1 0.3593 0.3673 0.9794 1
O O95 1 0.3604 0.8452 0.5043 1
O O96 1 0.3614 0.8364 0.9781 1
O O97 1 0.3903 0.1133 0.9856 1
O O98 1 0.3997 0.1064 0.4817 1
O O99 1 0.4022 0.5912 0.7742 1
O O100 1 0.4069 0.1052 0.2677 1
O O101 1 0.4086 0.1029 0.7686 1
O O102 1 0.4599 0.2555 0.6238 1
O O103 1 0.4639 0.2498 0.1265 1
O O104 1 0.4687 0.7339 0.1191 1
O O105 1 0.5046 0.7664 0.3770 1
O O106 1 0.5087 0.7152 0.6338 1
O O107 1 0.5421 0.2570 0.3745 1
O O108 1 0.5426 0.2487 0.8752 1
O O109 1 0.5429 0.7752 0.8686 1
O O110 1 0.5763 0.4146 0.5069 1
O O111 1 0.5964 0.4037 0.2393 1
O O112 1 0.6043 0.3997 0.0137 1
O O113 1 0.6069 0.9046 0.0220 1
O O114 1 0.6119 0.8982 0.2355 1
O O115 1 0.6138 0.3859 0.7321 1
O O116 1 0.6173 0.9043 0.5223 1
O O117 1 0.6341 0.6487 0.0125 1
O O118 1 0.6356 0.6451 0.2420 1
O O119 1 0.6426 0.1294 0.7254 1
O O120 1 0.6451 0.1471 0.0203 1
O O121 1 0.6485 0.1549 0.5224 1
O O122 1 0.6507 0.1533 0.2283 1
O O123 1 0.6636 0.6514 0.4911 1
O O124 1 0.6990 0.5251 0.8694 1
O O125 1 0.7177 0.0080 0.3759 1
O O126 1 0.7179 0.0012 0.8741 1
O O127 1 0.7747 0.4981 0.1188 1
O O128 1 0.7818 0.5170 0.6285 1
O O129 1 0.7905 0.9915 0.1249 1
O O130 1 0.7965 0.9896 0.6251 1
O O131 1 0.8244 0.8269 0.7516 1
O O132 1 0.8406 0.3708 0.4721 1
O O133 1 0.8507 0.3590 0.2736 1
O O134 1 0.8520 0.8527 0.9914 1
O O135 1 0.8530 0.3608 0.9745 1
O O136 1 0.8626 0.6042 0.3073 1
O O137 1 0.8626 0.3391 0.7716 1
O O138 1 0.8636 0.8693 0.2686 1
O O139 1 0.8644 0.8443 0.4781 1
O O140 1 0.8917 0.1071 0.9823 1
O O141 1 0.8941 0.6044 0.9772 1
O O142 1 0.8954 0.5907 0.7727 1
O O143 1 0.9002 0.1092 0.4838 1
O O144 1 0.9014 0.1072 0.2691 1
O O145 1 0.9116 0.0952 0.7678 1
O O146 1 0.9558 0.2505 0.1236 1
O O147 1 0.9696 0.2537 0.6266 1
O O148 1 0.9787 0.7281 0.6242 1
O O149 1 0.9795 0.7115 0.1443 1
] | 0.088 | 0.084 | 0.0584 | 0.0813 |
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