Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | BaGa2GeSe6 | data_[Ba1Ga2Ge1Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6378]
_cell_length_b [6.6798]
_cell_length_c [6.6809]
_cell_angle_alpha [100.3029]
_cell_angle_beta [100.6586]
_cell_angle_gamma [99.8543]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2GeSe6]
_chemical_formula_sum '[Ba1 Ga2 Ge1 Se6]'
_cell_volume [279.9606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.9978 0.9978 0.9965 1
Ga Ga1 1 0.5469 0.3981 0.8206 1
Ga Ga2 1 0.8169 0.5403 0.4008 1
Ge Ge3 1 0.3995 0.8202 0.5436 1
Se Se4 1 0.1385 0.5878 0.2630 1
Se Se5 1 0.2592 0.1299 0.5807 1
Se Se6 1 0.4510 0.7395 0.8818 1
Se Se7 1 0.5843 0.2617 0.1347 1
Se Se8 1 0.7344 0.8865 0.4543 1
Se Se9 1 0.8873 0.4538 0.7396 1
] | 1.919 | 0.4461 |
MP | Rb2Al2Sb2O7 | data_[Rb2Al2Sb2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7480]
_cell_length_b [5.7480]
_cell_length_c [8.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2Al2Sb2O7]
_chemical_formula_sum '[Rb2 Al2 Sb2 O7]'
_cell_volume [245.6437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.5926 1
Al Al1 2 0.0000 0.0000 0.2015 1
Sb Sb2 2 0.3333 0.6667 0.1526 1
O O3 6 0.1672 0.3344 0.2787 1
O O4 1 0.0000 0.0000 0.0000 1
] | 3.594 | 0.5916 |
MP | Mo3Cl7O4 | data_[Mo24Cl56O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6784]
_cell_length_b [9.8395]
_cell_length_c [19.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo3Cl7O4]
_chemical_formula_sum '[Mo24 Cl56 O32]'
_cell_volume [3444.5894]
_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
[
Mo Mo0 8 0.0858 0.2671 0.4852 1
Mo Mo1 8 0.2447 0.0404 0.4489 1
Mo Mo2 8 0.2461 0.3462 0.4000 1
Cl Cl3 8 0.0413 0.2652 0.0881 1
Cl Cl4 8 0.1408 0.1675 0.3740 1
Cl Cl5 8 0.1479 0.4951 0.4520 1
Cl Cl6 8 0.1567 0.0003 0.0367 1
Cl Cl7 8 0.1683 0.3450 0.6239 1
Cl Cl8 8 0.2351 0.4518 0.2948 1
Cl Cl9 8 0.2451 0.1747 0.8983 1
O O10 8 0.0192 0.2430 0.5398 1
O O11 8 0.0413 0.1605 0.8329 1
O O12 8 0.0489 0.2738 0.1671 1
O O13 8 0.0708 0.2595 0.8087 1
] | 0.395 | 0.1751 |
MP | KSm2CuS4 | data_[K4Sm8Cu4S16]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0304]
_cell_length_b [13.7745]
_cell_length_c [13.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KSm2CuS4]
_chemical_formula_sum '[K4 Sm8 Cu4 S16]'
_cell_volume [773.0249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1083 0.2500 1
Sm Sm1 8 0.0000 0.3655 0.0628 1
Cu Cu2 4 0.0000 0.1622 0.7500 1
S S3 8 0.0000 0.2628 0.6137 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.4305 0.2500 1
] | 1.013 | 0.3172 |
MP | Lu3B5O12 | data_[Lu12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.7851]
_cell_length_b [4.5871]
_cell_length_c [12.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Lu3B5O12]
_chemical_formula_sum '[Lu12 B20 O48]'
_cell_volume [732.5735]
_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 8 0.1354 0.0037 0.1934 1
Lu Lu1 4 0.1319 0.0000 0.5000 1
B B2 8 0.2019 0.4676 0.6510 1
B B3 4 0.0000 0.4579 0.1271 1
B B4 4 0.0000 0.4614 0.3512 1
B B5 4 0.1617 0.5000 0.0000 1
O O6 8 0.0949 0.3397 0.6445 1
O O7 8 0.0962 0.3347 0.0749 1
O O8 8 0.2042 0.2200 0.3479 1
O O9 8 0.2333 0.3071 0.9357 1
O O10 4 0.0000 0.2378 0.8589 1
O O11 4 0.0000 0.2389 0.4307 1
O O12 4 0.0000 0.3013 0.2389 1
O O13 4 0.2500 0.3370 0.7500 1
] | 5.427 | 0.6937 |
MP | Al2Si(O2F)2 | data_[Al8Si4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8888]
_cell_length_b [8.4975]
_cell_length_c [4.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Si(O2F)2]
_chemical_formula_sum '[Al8 Si4 O16 F8]'
_cell_volume [355.6066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1305 0.0832 0.9028 1
Si Si1 4 0.0601 0.7500 0.6037 1
O O2 8 0.0115 0.5929 0.7916 1
O O3 4 0.0327 0.2500 0.7013 1
O O4 4 0.2440 0.7500 0.5401 1
F F5 8 0.2476 0.5557 0.0987 1
] | 5.695 | 0.7059 |
MP | SmCuS2 | data_[Sm4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4541]
_cell_length_b [7.1272]
_cell_length_c [6.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmCuS2]
_chemical_formula_sum '[Sm4 Cu4 S8]'
_cell_volume [311.7620]
_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 0.1919 0.0493 0.8003 1
Cu Cu1 4 0.4228 0.6623 0.9499 1
S S2 4 0.0806 0.7262 0.9984 1
S S3 4 0.4094 0.1139 0.2211 1
] | 1.168 | 0.3439 |
MP | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9464]
_cell_length_b [5.6590]
_cell_length_c [5.3894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [142.9614]
_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 1 0.0129 0.5000 0.0285 1
Si Si1 1 0.5296 0.0000 0.5120 1
Si Si2 1 0.5440 0.5000 0.5393 1
Si Si3 1 0.9580 0.0000 0.2249 1
O O4 2 0.4558 0.2450 0.6421 1
O O5 2 0.8595 0.2624 0.1015 1
O O6 1 0.2900 0.0000 0.2249 1
O O7 1 0.3569 0.5000 0.2160 1
O O8 1 0.8492 0.0000 0.4854 1
O O9 1 0.9009 0.5000 0.6988 1
] | 4.114 | 0.6247 |
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 | 0.3814 |
MP | Ba2LaI7 | data_[Ba8La4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4919]
_cell_length_b [9.2932]
_cell_length_c [11.7341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2LaI7]
_chemical_formula_sum '[Ba8 La4 I28]'
_cell_volume [1688.3820]
_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 0.1988 0.4942 0.8067 1
La La1 4 0.0000 0.0134 0.2500 1
I I2 8 0.0880 0.1565 0.5790 1
I I3 8 0.1296 0.2474 0.9619 1
I I4 8 0.1967 0.8775 0.8525 1
I I5 4 0.0000 0.3808 0.2500 1
] | 1.871 | 0.4405 |
MP | Hg | data_[Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5503]
_cell_length_b [6.2789]
_cell_length_c [5.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg4]'
_cell_volume [125.8178]
_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
[
Hg Hg0 4 0.0000 0.1505 0.2500 1
] | 0.104 | 0.0663 |
MP | KCr(MoO4)2 | data_[K4Cr4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1335]
_cell_length_b [5.7638]
_cell_length_c [9.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCr(MoO4)2]
_chemical_formula_sum '[K4 Cr4 Mo8 O32]'
_cell_volume [845.7375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1849 0.2500 1
Cr Cr1 4 0.2500 0.2500 0.5000 1
Mo Mo2 8 0.1502 0.2712 0.7647 1
O O3 8 0.0474 0.2190 0.6079 1
O O4 8 0.1491 0.4475 0.3542 1
O O5 8 0.1786 0.0387 0.9163 1
O O6 8 0.2202 0.2763 0.6789 1
] | 2.963 | 0.5453 |
MP | ScPO6 | data_[Sc4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
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 [5.5795]
_cell_length_b [9.9667]
_cell_length_c [11.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScPO6]
_chemical_formula_sum '[Sc4 P4 O24]'
_cell_volume [538.4872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2123 0.6961 0.1632 1
P P1 4 0.1314 0.1512 0.6875 1
O O2 4 0.0120 0.1979 0.7801 1
O O3 4 0.0595 0.7042 0.9608 1
O O4 4 0.1446 0.5038 0.1868 1
O O5 4 0.2503 0.0316 0.1516 1
O O6 4 0.3082 0.0463 0.0585 1
O O7 4 0.4238 0.2101 0.7452 1
] | 1.613 | 0.4088 |
MP | Sb2O3 | data_[Sb8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3069]
_cell_length_b [4.8461]
_cell_length_c [10.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb8 O12]'
_cell_volume [373.8558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1054 0.1437 0.6969 1
Sb Sb1 4 0.4103 0.6715 0.6013 1
O O2 4 0.0520 0.5394 0.7143 1
O O3 4 0.3452 0.1005 0.8945 1
O O4 4 0.3973 0.1768 0.1926 1
] | 2.507 | 0.5062 |
MP | LiZrPd2 | data_[Li2Zr2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9635]
_cell_length_b [11.2736]
_cell_length_c [15.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZrPd2]
_chemical_formula_sum '[Li2 Zr2 Pd4]'
_cell_volume [1789.6515]
_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
Zr Zr1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2354 0.5000 0.5000 1
] | 0.417 | 0.1817 |
MP | ErGaO3 | data_[Er4Ga4O12]
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 [Pnma]
_cell_length_a [5.5749]
_cell_length_b [7.6121]
_cell_length_c [5.2698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErGaO3]
_chemical_formula_sum '[Er4 Ga4 O12]'
_cell_volume [223.6326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0685 0.7500 0.5192 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1946 0.0585 0.3070 1
O O3 4 0.0412 0.2500 0.8853 1
] | 3.663 | 0.5962 |
MP | Nd2Mo4O15 | data_[Nd6Mo12O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6245]
_cell_length_b [11.2221]
_cell_length_c [11.7772]
_cell_angle_alpha [104.4619]
_cell_angle_beta [109.4285]
_cell_angle_gamma [108.8486]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd2Mo4O15]
_chemical_formula_sum '[Nd6 Mo12 O45]'
_cell_volume [1040.3651]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.2173 0.0567 0.5908 1
Nd Nd1 2 0.2329 0.2234 0.1745 1
Nd Nd2 2 0.3325 0.6574 0.7975 1
Mo Mo3 2 0.0675 0.8681 0.2034 1
Mo Mo4 2 0.0832 0.3089 0.4482 1
Mo Mo5 2 0.0935 0.5358 0.1813 1
Mo Mo6 2 0.2671 0.9831 0.9215 1
Mo Mo7 2 0.4164 0.7774 0.5195 1
Mo Mo8 2 0.4739 0.5632 0.1310 1
O O9 2 0.0321 0.9305 0.3426 1
O O10 2 0.0339 0.1563 0.4862 1
O O11 2 0.0575 0.9203 0.8928 1
O O12 2 0.0883 0.5044 0.8009 1
O O13 2 0.1033 0.6979 0.6605 1
O O14 2 0.1144 0.3836 0.1675 1
O O15 2 0.1170 0.2083 0.9459 1
O O16 2 0.1481 0.7440 0.2204 1
O O17 2 0.1888 0.4602 0.5954 1
O O18 2 0.2173 0.0106 0.2019 1
O O19 2 0.2192 0.3064 0.3757 1
O O20 2 0.2486 0.6229 0.3786 1
O O21 2 0.2844 0.0173 0.7849 1
O O22 2 0.3246 0.6086 0.1615 1
O O23 2 0.3347 0.8557 0.9428 1
O O24 2 0.3391 0.2882 0.7550 1
O O25 2 0.3449 0.9035 0.5522 1
O O26 2 0.3850 0.1435 0.0681 1
O O27 2 0.4112 0.5544 0.9576 1
O O28 2 0.4163 0.1623 0.5183 1
O O29 2 0.4515 0.4256 0.1937 1
O O30 2 0.4735 0.7315 0.6589 1
O O31 1 0.0000 0.5000 0.0000 1
] | 2.584 | 0.5132 |
MP | CsSm2CuSe4 | data_[Cs4Sm8Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2334]
_cell_length_b [14.8730]
_cell_length_c [14.6799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsSm2CuSe4]
_chemical_formula_sum '[Cs4 Sm8 Cu4 Se16]'
_cell_volume [924.2856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1068 0.2500 1
Sm Sm1 8 0.0000 0.3659 0.0620 1
Cu Cu2 4 0.0000 0.1658 0.7500 1
Se Se3 8 0.0000 0.2586 0.6089 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.4219 0.2500 1
] | 0.951 | 0.3058 |
MP | Li3VSiBO7 | data_[Li6V2Si2B2O14]
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
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1138]
_cell_length_b [6.4319]
_cell_length_c [8.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3VSiBO7]
_chemical_formula_sum '[Li6 V2 Si2 B2 O14]'
_cell_volume [274.0637]
_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 0.2623 0.0055 0.2318 1
Li Li1 2 0.2571 0.2500 0.8933 1
V V2 2 0.2953 0.7500 0.6750 1
Si Si3 2 0.2307 0.2500 0.5731 1
B B4 2 0.2213 0.7500 0.9617 1
O O5 4 0.3228 0.0551 0.6906 1
O O6 2 0.0327 0.7500 0.8259 1
O O7 2 0.0850 0.7500 0.4777 1
O O8 2 0.1436 0.7500 0.1123 1
O O9 2 0.3680 0.2500 0.4013 1
O O10 2 0.4768 0.7500 0.9144 1
] | 1.65 | 0.4135 |
MP | LiCrPO5 | data_[Li4Cr4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6021]
_cell_length_b [6.0400]
_cell_length_c [7.7674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCrPO5]
_chemical_formula_sum '[Li4 Cr4 P4 O20]'
_cell_volume [356.6522]
_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 0.1401 0.7500 0.6641 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
P P2 4 0.1399 0.2500 0.6658 1
O O3 8 0.1334 0.0392 0.7830 1
O O4 4 0.0009 0.2500 0.5306 1
O O5 4 0.1130 0.2500 0.0891 1
O O6 4 0.1688 0.7500 0.0799 1
] | 0.128 | 0.0776 |
MP | Li2AlVO4 | data_[Li6Al3V3O12]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1098]
_cell_length_b [5.8825]
_cell_length_c [7.6675]
_cell_angle_alpha [79.3716]
_cell_angle_beta [71.5828]
_cell_angle_gamma [89.7540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2AlVO4]
_chemical_formula_sum '[Li6 Al3 V3 O12]'
_cell_volume [214.5584]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0005 0.5793 0.1671 1
Li Li1 2 0.0015 0.9018 0.8329 1
Li Li2 2 0.0027 0.2613 0.4944 1
Al Al3 2 0.4974 0.6595 0.8327 1
Al Al4 1 0.5000 0.5000 0.5000 1
V V5 2 0.4992 0.8353 0.1650 1
V V6 1 0.5000 0.0000 0.5000 1
O O7 2 0.2722 0.8637 0.9870 1
O O8 2 0.2764 0.0603 0.3205 1
O O9 2 0.2779 0.2209 0.6550 1
O O10 2 0.2810 0.6934 0.6643 1
O O11 2 0.2832 0.5362 0.3310 1
O O12 2 0.2850 0.3848 0.9980 1
] | 1.69 | 0.4186 |
MP | Ge2TeN2 | data_[Ge8Te4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
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 [12.6928]
_cell_length_b [5.9025]
_cell_length_c [5.3054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ge2TeN2]
_chemical_formula_sum '[Ge8 Te4 N8]'
_cell_volume [397.4702]
_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
[
Ge Ge0 8 0.1931 0.3506 0.3810 1
Te Te1 4 0.0000 0.2323 0.5098 1
N N2 8 0.2369 0.3860 0.7161 1
] | 0.687 | 0.2513 |
MP | InAgSnS4 | data_[In4Ag4Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.7181]
_cell_length_b [7.7582]
_cell_length_c [10.9307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [InAgSnS4]
_chemical_formula_sum '[In4 Ag4 Sn4 S16]'
_cell_volume [654.5169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.2500 0.8784 1
Sn Sn2 4 0.2500 0.2500 0.2500 1
S S3 8 0.0000 0.0195 0.2548 1
S S4 8 0.2328 0.2500 0.4867 1
] | 0.921 | 0.3001 |
MP | Li4Ti5Mn4O18 | data_[Li8Ti10Mn8O36]
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 [Pbam]
_cell_length_a [9.1097]
_cell_length_b [26.3940]
_cell_length_c [2.9177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti5Mn4O18]
_chemical_formula_sum '[Li8 Ti10 Mn8 O36]'
_cell_volume [701.5270]
_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 0.1890 0.9917 0.0000 1
Li Li1 4 0.2055 0.1869 0.0000 1
Ti Ti2 4 0.0023 0.8981 0.0000 1
Ti Ti3 4 0.1429 0.8081 0.5000 1
Ti Ti4 2 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.0143 0.3083 0.0000 1
Mn Mn6 4 0.1494 0.5881 0.5000 1
O O7 4 0.0118 0.5758 0.0000 1
O O8 4 0.0510 0.9418 0.5000 1
O O9 4 0.0525 0.1556 0.5000 1
O O10 4 0.0942 0.7644 0.0000 1
O O11 4 0.1167 0.6697 0.5000 1
O O12 4 0.1465 0.4994 0.5000 1
O O13 4 0.1472 0.2907 0.5000 1
O O14 4 0.1802 0.8587 0.0000 1
O O15 4 0.2077 0.0849 0.0000 1
] | 0.939 | 0.3036 |
MP | Li2Co(PO3)5 | data_[Li4Co2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1428]
_cell_length_b [13.2928]
_cell_length_c [8.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Co(PO3)5]
_chemical_formula_sum '[Li4 Co2 P10 O30]'
_cell_volume [594.5786]
_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 0.0580 0.1163 0.0910 1
Co Co1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0001 0.6395 0.4820 1
P P3 4 0.3418 0.0748 0.8150 1
P P4 2 0.4554 0.7500 0.9864 1
O O5 4 0.1396 0.1450 0.6946 1
O O6 4 0.1458 0.0713 0.4275 1
O O7 4 0.1889 0.0303 0.9245 1
O O8 4 0.2955 0.6250 0.4950 1
O O9 4 0.4453 0.6562 0.1042 1
O O10 4 0.4881 0.0062 0.7249 1
O O11 2 0.0467 0.2500 0.4607 1
O O12 2 0.1921 0.7500 0.8779 1
O O13 2 0.2860 0.2500 0.0658 1
] | 0.95 | 0.3056 |
MP | Sm2Cu2O5 | data_[Sm8Cu8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0589]
_cell_length_b [3.6516]
_cell_length_c [12.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sm2Cu2O5]
_chemical_formula_sum '[Sm8 Cu8 O20]'
_cell_volume [514.7471]
_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 0.0430 0.2171 0.3298 1
Sm Sm1 4 0.2079 0.2137 0.0032 1
Cu Cu2 4 0.0114 0.3396 0.6141 1
Cu Cu3 4 0.2369 0.1563 0.7177 1
O O4 4 0.0736 0.2773 0.7625 1
O O5 4 0.0753 0.7221 0.9769 1
O O6 4 0.1252 0.3691 0.1664 1
O O7 4 0.1744 0.2153 0.5685 1
O O8 4 0.1757 0.7240 0.3546 1
] | 0.527 | 0.2122 |
MP | Ca2MgSi2O7 | data_[Ca4Mg2Si4O14]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.8300]
_cell_length_b [7.8300]
_cell_length_c [4.8709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2MgSi2O7]
_chemical_formula_sum '[Ca4 Mg2 Si4 O14]'
_cell_volume [298.6243]
_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 4 0.1531 0.6531 0.5159 1
Mg Mg1 2 0.0000 0.0000 0.5000 1
Si Si2 4 0.1470 0.3530 0.0936 1
O O3 8 0.0804 0.1830 0.2581 1
O O4 4 0.1481 0.3519 0.7631 1
O O5 2 0.0000 0.5000 0.1896 1
] | 4.234 | 0.6318 |
MP | Rb2SmCuCl6 | data_[Rb8Sm4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5258]
_cell_length_b [10.5258]
_cell_length_c [10.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SmCuCl6]
_chemical_formula_sum '[Rb8 Sm4 Cu4 Cl24]'
_cell_volume [1166.1740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2563 1
] | 2.569 | 0.5119 |
MP | Sr10Al6O19 | data_[Sr80Al48O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [34.9110]
_cell_length_b [7.9184]
_cell_length_c [15.9069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr10Al6O19]
_chemical_formula_sum '[Sr80 Al48 O152]'
_cell_volume [4273.4800]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0005 0.2451 0.0256 1
Sr Sr1 8 0.0640 0.4565 0.6680 1
Sr Sr2 8 0.1191 0.2988 0.0754 1
Sr Sr3 8 0.1251 0.2494 0.8277 1
Sr Sr4 8 0.1258 0.2504 0.3231 1
Sr Sr5 8 0.1301 0.2376 0.5621 1
Sr Sr6 8 0.1871 0.0222 0.9768 1
Sr Sr7 8 0.2496 0.2488 0.3817 1
Sr Sr8 8 0.2498 0.2743 0.1528 1
Sr Sr9 4 0.0000 0.1576 0.7500 1
Sr Sr10 4 0.0000 0.2825 0.2500 1
Al Al11 8 0.0570 0.4648 0.9107 1
Al Al12 8 0.0646 0.0200 0.9332 1
Al Al13 8 0.0732 0.0112 0.1516 1
Al Al14 8 0.1782 0.0351 0.2155 1
Al Al15 8 0.1844 0.4877 0.2380 1
Al Al16 8 0.1944 0.4935 0.9618 1
O O17 8 0.0055 0.4998 0.3777 1
O O18 8 0.0240 0.0685 0.3600 1
O O19 8 0.0554 0.0364 0.5381 1
O O20 8 0.0621 0.2429 0.9334 1
O O21 8 0.0629 0.2243 0.1687 1
O O22 8 0.0650 0.1607 0.7135 1
O O23 8 0.0738 0.4419 0.5148 1
O O24 8 0.0825 0.4853 0.3296 1
O O25 8 0.1125 0.0342 0.4266 1
O O26 8 0.1271 0.0178 0.1658 1
O O27 8 0.1366 0.4504 0.6835 1
O O28 8 0.1674 0.3228 0.9932 1
O O29 8 0.1781 0.2960 0.4716 1
O O30 8 0.1860 0.0537 0.8189 1
O O31 8 0.1860 0.2604 0.2290 1
O O32 8 0.1888 0.4652 0.8488 1
O O33 8 0.1998 0.0404 0.6339 1
O O34 8 0.2281 0.4360 0.7105 1
O O35 8 0.2442 0.4889 0.0150 1
] | 3.894 | 0.6112 |
MP | NdTeBrO3 | data_[Nd4Te4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9260]
_cell_length_b [3.9260]
_cell_length_c [27.9368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdTeBrO3]
_chemical_formula_sum '[Nd4 Te4 Br4 O12]'
_cell_volume [430.6103]
_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 2 0.0000 0.5000 0.0443 1
Nd Nd1 2 0.0000 0.5000 0.7111 1
Te Te2 2 0.0000 0.5000 0.2072 1
Te Te3 2 0.0000 0.5000 0.3806 1
Br Br4 2 0.0000 0.5000 0.5559 1
Br Br5 2 0.0000 0.5000 0.8961 1
O O6 4 0.0000 0.0000 0.2248 1
O O7 4 0.0000 0.0000 0.3471 1
O O8 2 0.0000 0.0000 0.0000 1
O O9 2 0.0000 0.5000 0.2786 1
] | 0.343 | 0.1589 |
MP | Ca3(TaN2)2 | data_[Ca12Ta8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9299]
_cell_length_b [7.9692]
_cell_length_c [5.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(TaN2)2]
_chemical_formula_sum '[Ca12 Ta8 N16]'
_cell_volume [633.8410]
_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 8 0.1341 0.1244 0.0086 1
Ca Ca1 4 0.0000 0.3960 0.7500 1
Ta Ta2 8 0.1908 0.3976 0.4377 1
N N3 8 0.1152 0.4255 0.1064 1
N N4 8 0.1695 0.1683 0.5575 1
] | 0.045 | 0.0347 |
MP | Li4CrO4 | data_[Li8Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2021]
_cell_length_b [5.2247]
_cell_length_c [7.7896]
_cell_angle_alpha [70.6713]
_cell_angle_beta [83.1053]
_cell_angle_gamma [68.0391]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4CrO4]
_chemical_formula_sum '[Li8 Cr2 O8]'
_cell_volume [185.2885]
_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 0.2167 0.6089 0.2067 1
Li Li1 2 0.2400 0.4908 0.5600 1
Li Li2 2 0.2483 0.0833 0.4159 1
Li Li3 2 0.2592 0.2403 0.9957 1
Cr Cr4 2 0.2201 0.8376 0.7736 1
O O5 2 0.0013 0.6270 0.8065 1
O O6 2 0.0259 0.1933 0.6253 1
O O7 2 0.3391 0.8427 0.9768 1
O O8 2 0.4861 0.6979 0.6176 1
] | 2.094 | 0.4653 |
MP | Li4Mn3Fe2Sn(PO4)6 | data_[Li4Mn3Fe2Sn1P6O24]
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
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5913]
_cell_length_b [8.6646]
_cell_length_c [8.7029]
_cell_angle_alpha [62.8845]
_cell_angle_beta [63.3043]
_cell_angle_gamma [63.2904]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Fe2Sn(PO4)6]
_chemical_formula_sum '[Li4 Mn3 Fe2 Sn1 P6 O24]'
_cell_volume [490.1761]
_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 0.1474 0.7028 0.3611 1
Li Li1 1 0.2552 0.6462 0.8484 1
Li Li2 1 0.3611 0.1483 0.7069 1
Li Li3 1 0.7063 0.3541 0.1517 1
Mn Mn4 1 0.3457 0.3428 0.3455 1
Mn Mn5 1 0.6524 0.6506 0.6479 1
Mn Mn6 1 0.8486 0.8507 0.8470 1
Fe Fe7 1 0.5101 0.5007 0.4981 1
Fe Fe8 1 0.9835 0.9963 0.9962 1
Sn Sn9 1 0.1482 0.1484 0.1534 1
P P10 1 0.0693 0.4506 0.7569 1
P P11 1 0.2531 0.9437 0.5619 1
P P12 1 0.4342 0.7498 0.0524 1
P P13 1 0.5600 0.2526 0.9441 1
P P14 1 0.7538 0.0556 0.4449 1
P P15 1 0.9406 0.5592 0.2564 1
O O16 1 0.0591 0.5878 0.8274 1
O O17 1 0.0870 0.5249 0.3335 1
O O18 1 0.0926 0.2468 0.9026 1
O O19 1 0.1016 0.9251 0.7492 1
O O20 1 0.1898 0.9917 0.3982 1
O O21 1 0.2350 0.9020 0.0947 1
O O22 1 0.2561 0.4256 0.5985 1
O O23 1 0.3248 0.0911 0.5324 1
O O24 1 0.3932 0.7496 0.5772 1
O O25 1 0.3988 0.1793 0.9976 1
O O26 1 0.4260 0.5977 0.2427 1
O O27 1 0.4346 0.6953 0.9079 1
O O28 1 0.5317 0.3189 0.0940 1
O O29 1 0.5489 0.4094 0.7632 1
O O30 1 0.5924 0.8179 0.9920 1
O O31 1 0.6013 0.2474 0.4257 1
O O32 1 0.6954 0.9021 0.4712 1
O O33 1 0.7464 0.1017 0.9233 1
O O34 1 0.7492 0.5682 0.3980 1
O O35 1 0.8326 0.0161 0.5872 1
O O36 1 0.9007 0.0910 0.2406 1
O O37 1 0.9012 0.5000 0.7076 1
O O38 1 0.9407 0.7392 0.0952 1
O O39 1 0.9909 0.3958 0.1905 1
] | 2.025 | 0.4579 |
MP | Cs3ZnBr5 | data_[Cs12Zn4Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.9358]
_cell_length_b [9.9358]
_cell_length_c [15.4689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3ZnBr5]
_chemical_formula_sum '[Cs12 Zn4 Br20]'
_cell_volume [1527.1002]
_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 0.1647 0.6647 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
Br Br3 16 0.1389 0.3611 0.1561 1
Br Br4 4 0.0000 0.0000 0.0000 1
] | 3.644 | 0.595 |
MP | Ba6Na2Mn2Nb2O17 | data_[Ba12Na4Mn4Nb4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9862]
_cell_length_b [5.9862]
_cell_length_c [30.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2Mn2Nb2O17]
_chemical_formula_sum '[Ba12 Na4 Mn4 Nb4 O34]'
_cell_volume [944.0887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1809 1
Ba Ba1 4 0.3333 0.6667 0.5901 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1247 1
Mn Mn5 4 0.3333 0.6667 0.0520 1
Nb Nb6 4 0.3333 0.6667 0.7014 1
O O7 12 0.1744 0.3488 0.6695 1
O O8 12 0.1777 0.3554 0.0724 1
O O9 6 0.0270 0.5135 0.7500 1
O O10 4 0.3333 0.6667 0.5039 1
] | 0.0 | 0.0 |
MP | Tb2RuO5 | data_[Tb8Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3038]
_cell_length_b [3.8893]
_cell_length_c [11.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2RuO5]
_chemical_formula_sum '[Tb8 Ru4 O20]'
_cell_volume [454.4618]
_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 0.1109 0.2500 0.7376 1
Tb Tb1 4 0.1320 0.2500 0.0672 1
Ru Ru2 4 0.1766 0.2500 0.3883 1
O O3 4 0.0089 0.7500 0.0946 1
O O4 4 0.0202 0.2500 0.2988 1
O O5 4 0.2198 0.2500 0.5531 1
O O6 4 0.2307 0.7500 0.3915 1
O O7 4 0.2337 0.7500 0.7340 1
] | 0.114 | 0.0711 |
MP | EuZrO3 | data_[Eu8Zr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.3672]
_cell_length_b [8.3672]
_cell_length_c [8.3672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [EuZrO3]
_chemical_formula_sum '[Eu8 Zr8 O24]'
_cell_volume [585.7821]
_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
[
Eu Eu0 4 0.2238 0.7762 0.2762 1
Eu Eu1 4 0.2441 0.2441 0.2441 1
Zr Zr2 4 0.0072 0.0072 0.0072 1
Zr Zr3 4 0.0098 0.5098 0.9902 1
O O4 12 0.0135 0.0355 0.7598 1
O O5 12 0.0174 0.2607 0.0256 1
] | 0.466 | 0.1957 |
MP | H5C8NO2 | data_[H20C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [3.8541]
_cell_length_b [7.7285]
_cell_length_c [23.3469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NO2]
_chemical_formula_sum '[H20 C32 N4 O8]'
_cell_volume [688.5620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0206 0.7497 0.1401 1
H H1 4 0.0425 0.0670 0.4494 1
H H2 4 0.1382 0.1343 0.2682 1
H H3 4 0.3897 0.6616 0.7635 1
H H4 4 0.4605 0.5398 0.5551 1
C C5 4 0.0829 0.1185 0.3589 1
C C6 4 0.1184 0.0170 0.4093 1
C C7 4 0.1736 0.0538 0.3069 1
C C8 4 0.2506 0.6491 0.9055 1
C C9 4 0.3106 0.6136 0.8036 1
C C10 4 0.3273 0.7136 0.4502 1
C C11 4 0.3457 0.7134 0.8536 1
C C12 4 0.4824 0.6074 0.3646 1
N N13 4 0.4601 0.5735 0.4231 1
O O14 4 0.2879 0.7181 0.5018 1
O O15 4 0.4035 0.0067 0.1687 1
] | 2.903 | 0.5404 |
MP | Li3(Nb2Cl5)8 | data_[Li9Nb48Cl120]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [18.1429]
_cell_length_b [18.2001]
_cell_length_c [18.2009]
_cell_angle_alpha [109.5280]
_cell_angle_beta [109.4016]
_cell_angle_gamma [109.4187]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3(Nb2Cl5)8]
_chemical_formula_sum '[Li9 Nb48 Cl120]'
_cell_volume [4630.2110]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0568 0.2497 0.3062 1
Li Li1 1 0.1928 0.2495 0.4419 1
Li Li2 1 0.2502 0.0858 0.8361 1
Li Li3 1 0.3074 0.5578 0.7505 1
Li Li4 1 0.4143 0.7501 0.1645 1
Li Li5 1 0.4432 0.6935 0.7502 1
Li Li6 1 0.7497 0.3072 0.5569 1
Li Li7 1 0.7501 0.4432 0.6932 1
Li Li8 1 0.9141 0.1639 0.7505 1
Nb Nb9 1 0.0162 0.1027 0.4742 1
Nb Nb10 1 0.0164 0.9085 0.0415 1
Nb Nb11 1 0.0242 0.6330 0.0436 1
Nb Nb12 1 0.0243 0.3957 0.4816 1
Nb Nb13 1 0.0422 0.5189 0.4091 1
Nb Nb14 1 0.0427 0.5258 0.1337 1
Nb Nb15 1 0.0866 0.1028 0.1282 1
Nb Nb16 1 0.0898 0.9798 0.4572 1
Nb Nb17 1 0.1048 0.0157 0.9745 1
Nb Nb18 1 0.1056 0.0874 0.6289 1
Nb Nb19 1 0.1292 0.5879 0.6026 1
Nb Nb20 1 0.1304 0.5425 0.0259 1
Nb Nb21 1 0.3666 0.9740 0.4579 1
Nb Nb22 1 0.3705 0.3971 0.4118 1
Nb Nb23 1 0.3954 0.0256 0.9837 1
Nb Nb24 1 0.3955 0.3699 0.9127 1
Nb Nb25 1 0.4123 0.5409 0.0188 1
Nb Nb26 1 0.4135 0.8721 0.8961 1
Nb Nb27 1 0.4568 0.8672 0.4762 1
Nb Nb28 1 0.4579 0.5909 0.4811 1
Nb Nb29 1 0.4750 0.9581 0.3703 1
Nb Nb30 1 0.4759 0.5182 0.6043 1
Nb Nb31 1 0.4843 0.9591 0.0893 1
Nb Nb32 1 0.4847 0.5253 0.8972 1
Nb Nb33 1 0.5192 0.0428 0.9105 1
Nb Nb34 1 0.5193 0.4756 0.1091 1
Nb Nb35 1 0.5239 0.0418 0.6329 1
Nb Nb36 1 0.5267 0.4838 0.3923 1
Nb Nb37 1 0.5407 0.1284 0.5255 1
Nb Nb38 1 0.5432 0.4138 0.5163 1
Nb Nb39 1 0.5908 0.1335 0.1080 1
Nb Nb40 1 0.5912 0.4576 0.9836 1
Nb Nb41 1 0.6093 0.6324 0.0914 1
Nb Nb42 1 0.6099 0.9777 0.0192 1
Nb Nb43 1 0.6290 0.0223 0.5415 1
Nb Nb44 1 0.6343 0.6101 0.5896 1
Nb Nb45 1 0.8657 0.4104 0.3902 1
Nb Nb46 1 0.8679 0.4588 0.9778 1
Nb Nb47 1 0.8906 0.9804 0.0225 1
Nb Nb48 1 0.8920 0.9085 0.3664 1
Nb Nb49 1 0.9095 0.8912 0.8671 1
Nb Nb50 1 0.9108 0.0153 0.5408 1
Nb Nb51 1 0.9565 0.4837 0.5861 1
Nb Nb52 1 0.9589 0.4763 0.8726 1
Nb Nb53 1 0.9733 0.6076 0.5161 1
Nb Nb54 1 0.9752 0.3704 0.9598 1
Nb Nb55 1 0.9813 0.8904 0.5236 1
Nb Nb56 1 0.9816 0.0873 0.9577 1
Cl Cl57 1 0.0148 0.3738 0.1041 1
Cl Cl58 1 0.0151 0.6421 0.4115 1
Cl Cl59 1 0.0205 0.8944 0.8165 1
Cl Cl60 1 0.0212 0.1268 0.7059 1
Cl Cl61 1 0.0512 0.8008 0.1025 1
Cl Cl62 1 0.0568 0.2499 0.4433 1
Cl Cl63 1 0.0780 0.6836 0.2046 1
Cl Cl64 1 0.0817 0.3960 0.3724 1
Cl Cl65 1 0.0884 0.2291 0.1041 1
Cl Cl66 1 0.0891 0.8574 0.4854 1
Cl Cl67 1 0.1025 0.5513 0.3016 1
Cl Cl68 1 0.1032 0.5880 0.7279 1
Cl Cl69 1 0.1033 0.5149 0.8738 1
Cl Cl70 1 0.1050 0.1259 0.9222 1
Cl Cl71 1 0.1059 0.9786 0.6848 1
Cl Cl72 1 0.1255 0.0203 0.2037 1
Cl Cl73 1 0.1258 0.7289 0.6405 1
Cl Cl74 1 0.1261 0.3967 0.9851 1
Cl Cl75 1 0.1268 0.1032 0.4193 1
Cl Cl76 1 0.1408 0.2295 0.6251 1
Cl Cl77 1 0.1414 0.9112 0.0148 1
Cl Cl78 1 0.1830 0.7042 0.0778 1
Cl Cl79 1 0.1855 0.4769 0.6037 1
Cl Cl80 1 0.1933 0.2501 0.3070 1
Cl Cl81 1 0.1981 0.9485 0.3975 1
Cl Cl82 1 0.2040 0.5781 0.1835 1
Cl Cl83 1 0.2050 0.6263 0.5203 1
Cl Cl84 1 0.2294 0.1408 0.1261 1
Cl Cl85 1 0.2305 0.0885 0.6034 1
Cl Cl86 1 0.2488 0.1977 0.8010 1
Cl Cl87 1 0.2511 0.0525 0.9490 1
Cl Cl88 1 0.2701 0.3963 0.9114 1
Cl Cl89 1 0.2706 0.8738 0.8589 1
Cl Cl90 1 0.2951 0.4798 0.3737 1
Cl Cl91 1 0.2954 0.8161 0.4219 1
Cl Cl92 1 0.3022 0.6034 0.0511 1
Cl Cl93 1 0.3068 0.6933 0.7501 1
Cl Cl94 1 0.3149 0.3964 0.5233 1
Cl Cl95 1 0.3166 0.9219 0.2964 1
Cl Cl96 1 0.3591 0.9849 0.0886 1
Cl Cl97 1 0.3595 0.3751 0.7710 1
Cl Cl98 1 0.3727 0.0147 0.6039 1
Cl Cl99 1 0.3736 0.5807 0.8969 1
Cl Cl100 1 0.3740 0.3592 0.2707 1
Cl Cl101 1 0.3741 0.7963 0.9790 1
Cl Cl102 1 0.3943 0.0791 0.8728 1
Cl Cl103 1 0.3949 0.3171 0.0214 1
Cl Cl104 1 0.3963 0.1264 0.4852 1
Cl Cl105 1 0.3965 0.2716 0.4118 1
Cl Cl106 1 0.3977 0.6992 0.4490 1
Cl Cl107 1 0.4113 0.8957 0.7700 1
Cl Cl108 1 0.4115 0.5150 0.1422 1
Cl Cl109 1 0.4186 0.6273 0.6038 1
Cl Cl110 1 0.4210 0.7938 0.3153 1
Cl Cl111 1 0.4433 0.5568 0.7500 1
Cl Cl112 1 0.4477 0.8966 0.1986 1
Cl Cl113 1 0.4794 0.1834 0.1051 1
Cl Cl114 1 0.4797 0.2963 0.8743 1
Cl Cl115 1 0.4850 0.5887 0.3577 1
Cl Cl116 1 0.4851 0.8961 0.6273 1
Cl Cl117 1 0.5152 0.4119 0.6402 1
Cl Cl118 1 0.5156 0.1046 0.3752 1
Cl Cl119 1 0.5212 0.7062 0.1274 1
Cl Cl120 1 0.5235 0.8161 0.8967 1
Cl Cl121 1 0.5513 0.1022 0.8014 1
Cl Cl122 1 0.5515 0.4487 0.2497 1
Cl Cl123 1 0.5780 0.2037 0.6834 1
Cl Cl124 1 0.5790 0.3742 0.3945 1
Cl Cl125 1 0.5890 0.4855 0.8589 1
Cl Cl126 1 0.5890 0.1038 0.2301 1
Cl Cl127 1 0.6032 0.7309 0.5886 1
Cl Cl128 1 0.6035 0.8727 0.5149 1
Cl Cl129 1 0.6056 0.6836 0.9800 1
Cl Cl130 1 0.6058 0.9222 0.1259 1
Cl Cl131 1 0.6135 0.3067 0.5568 1
Cl Cl132 1 0.6256 0.6409 0.7292 1
Cl Cl133 1 0.6264 0.2043 0.0206 1
Cl Cl134 1 0.6265 0.9851 0.3968 1
Cl Cl135 1 0.6267 0.4219 0.1056 1
Cl Cl136 1 0.6420 0.6272 0.2312 1
Cl Cl137 1 0.6425 0.0148 0.9111 1
Cl Cl138 1 0.6833 0.0776 0.7041 1
Cl Cl139 1 0.6851 0.6061 0.4787 1
Cl Cl140 1 0.6988 0.3015 0.2501 1
Cl Cl141 1 0.6992 0.3977 0.9490 1
Cl Cl142 1 0.7071 0.1838 0.5806 1
Cl Cl143 1 0.7087 0.5233 0.6268 1
Cl Cl144 1 0.7313 0.6039 0.0890 1
Cl Cl145 1 0.7318 0.1280 0.1426 1
Cl Cl146 1 0.7497 0.9489 0.0510 1
Cl Cl147 1 0.7500 0.8009 0.1987 1
Cl Cl148 1 0.7682 0.8572 0.8721 1
Cl Cl149 1 0.7697 0.9109 0.3961 1
Cl Cl150 1 0.7906 0.3730 0.4766 1
Cl Cl151 1 0.7927 0.4195 0.8161 1
Cl Cl152 1 0.8010 0.7497 0.6983 1
Cl Cl153 1 0.8017 0.0510 0.6033 1
Cl Cl154 1 0.8147 0.5212 0.3938 1
Cl Cl155 1 0.8163 0.2962 0.9220 1
Cl Cl156 1 0.8579 0.7689 0.3728 1
Cl Cl157 1 0.8581 0.0886 0.9851 1
Cl Cl158 1 0.8723 0.6036 0.0145 1
Cl Cl159 1 0.8733 0.9787 0.7956 1
Cl Cl160 1 0.8742 0.8946 0.5782 1
Cl Cl161 1 0.8745 0.2711 0.3593 1
Cl Cl162 1 0.8866 0.4433 0.6934 1
Cl Cl163 1 0.8939 0.8736 0.0779 1
Cl Cl164 1 0.8948 0.0203 0.3167 1
Cl Cl165 1 0.8960 0.4851 0.1278 1
Cl Cl166 1 0.8967 0.4115 0.2695 1
Cl Cl167 1 0.9106 0.7688 0.8959 1
Cl Cl168 1 0.9117 0.1408 0.5148 1
Cl Cl169 1 0.9208 0.6056 0.6257 1
Cl Cl170 1 0.9210 0.3153 0.7940 1
Cl Cl171 1 0.9476 0.1986 0.8967 1
Cl Cl172 1 0.9486 0.7507 0.5511 1
Cl Cl173 1 0.9765 0.1031 0.1840 1
Cl Cl174 1 0.9795 0.8736 0.2956 1
Cl Cl175 1 0.9843 0.6256 0.8958 1
Cl Cl176 1 0.9848 0.3600 0.5879 1
] | 0.031 | 0.0259 |
MP | Fe2(WO4)3 | data_[Fe16W24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [16.1721]
_cell_length_b [9.4605]
_cell_length_c [16.1221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2(WO4)3]
_chemical_formula_sum '[Fe16 W24 O96]'
_cell_volume [2327.4826]
_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 4 0.0833 0.0172 0.1894 1
Fe Fe1 4 0.1808 0.0342 0.5621 1
Fe Fe2 4 0.3147 0.5260 0.4330 1
Fe Fe3 4 0.4536 0.5396 0.8247 1
W W4 4 0.0123 0.7469 0.5056 1
W W5 4 0.1149 0.1160 0.7657 1
W W6 4 0.2503 0.6116 0.8900 1
W W7 4 0.2868 0.1297 0.1380 1
W W8 4 0.3630 0.6267 0.2239 1
W W9 4 0.4809 0.2449 0.9832 1
O O10 4 0.0013 0.1377 0.0906 1
O O11 4 0.0124 0.0385 0.7655 1
O O12 4 0.0547 0.6447 0.6054 1
O O13 4 0.0876 0.6101 0.0072 1
O O14 4 0.0944 0.1856 0.4996 1
O O15 4 0.1084 0.1923 0.2646 1
O O16 4 0.1362 0.0561 0.6679 1
O O17 4 0.1655 0.6036 0.7833 1
O O18 4 0.1861 0.0643 0.1491 1
O O19 4 0.2013 0.0629 0.8647 1
O O20 4 0.2263 0.0181 0.4616 1
O O21 4 0.2531 0.7120 0.4351 1
O O22 4 0.2670 0.6155 0.1259 1
O O23 4 0.2725 0.1816 0.6184 1
O O24 4 0.3053 0.0393 0.0466 1
O O25 4 0.3290 0.5887 0.3175 1
O O26 4 0.3556 0.5724 0.8781 1
O O27 4 0.3765 0.1010 0.2400 1
O O28 4 0.3786 0.1559 0.9260 1
O O29 4 0.4036 0.6928 0.7342 1
O O30 4 0.4303 0.6190 0.4965 1
O O31 4 0.4474 0.5026 0.2197 1
O O32 4 0.4771 0.1887 0.5879 1
O O33 4 0.4989 0.1123 0.4162 1
] | 2.692 | 0.5227 |
MP | In3SnI5 | data_[In24Sn8I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8271]
_cell_length_b [12.8737]
_cell_length_c [17.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In3SnI5]
_chemical_formula_sum '[In24 Sn8 I40]'
_cell_volume [2895.5919]
_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 8 0.1388 0.3948 0.2511 1
In In1 8 0.1754 0.3809 0.5273 1
In In2 4 0.0000 0.0392 0.2500 1
In In3 4 0.0000 0.2444 0.7500 1
Sn Sn4 8 0.2028 0.1433 0.0859 1
I I5 8 0.0262 0.2225 0.3866 1
I I6 8 0.0543 0.4306 0.8971 1
I I7 8 0.1465 0.0893 0.6053 1
I I8 8 0.2077 0.1144 0.8964 1
I I9 8 0.2440 0.3518 0.7385 1
] | 2.066 | 0.4623 |
MP | AsH12C4I3 | data_[As10H120C40I30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [15.2762]
_cell_length_b [15.2762]
_cell_length_c [14.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [AsH12C4I3]
_chemical_formula_sum '[As10 H120 C40 I30]'
_cell_volume [3281.3384]
_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
[
As As0 8 0.0775 0.2967 0.2513 1
As As1 2 0.5000 0.5000 0.2500 1
H H2 8 0.0213 0.6408 0.1253 1
H H3 8 0.0318 0.6197 0.3515 1
H H4 8 0.0320 0.1531 0.3243 1
H H5 8 0.0405 0.1439 0.1968 1
H H6 8 0.0531 0.8042 0.2491 1
H H7 8 0.0552 0.3362 0.4228 1
H H8 8 0.0730 0.3069 0.0739 1
H H9 8 0.0740 0.4326 0.3526 1
H H10 8 0.0831 0.4140 0.1262 1
H H11 8 0.2172 0.2474 0.3299 1
H H12 8 0.2258 0.2383 0.2026 1
H H13 8 0.2353 0.3434 0.2596 1
H H14 8 0.3547 0.4801 0.1670 1
H H15 8 0.3757 0.5977 0.3038 1
H H16 8 0.4364 0.5572 0.4034 1
C C17 8 0.0176 0.1844 0.2561 1
C C18 8 0.0389 0.3699 0.3563 1
C C19 8 0.0496 0.3506 0.1303 1
C C20 8 0.2030 0.2793 0.2619 1
C C21 8 0.4152 0.4414 0.1684 1
I I22 8 0.1896 0.5638 0.2122 1
I I23 4 0.1196 0.8453 0.0000 1
I I24 4 0.1478 0.7819 0.5000 1
I I25 4 0.1901 0.5622 0.0000 1
I I26 4 0.2151 0.5964 0.5000 1
I I27 4 0.2853 0.4157 0.5000 1
I I28 2 0.0000 0.0000 0.0000 1
] | 1.832 | 0.4359 |
MP | K2PAu | data_[K8P4Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8994]
_cell_length_b [7.4132]
_cell_length_c [6.3564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2PAu]
_chemical_formula_sum '[K8 P4 Au4]'
_cell_volume [466.4709]
_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 0.1736 0.1453 0.7500 1
P P1 4 0.0000 0.2530 0.2500 1
Au Au2 4 0.0000 0.5000 0.0000 1
] | 0.952 | 0.306 |
MP | Sr2Er2Al3Si5N11O3 | data_[Sr2Er2Al3Si5N11O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.1964]
_cell_length_b [6.1964]
_cell_length_c [10.4246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sr2Er2Al3Si5N11O3]
_chemical_formula_sum '[Sr2 Er2 Al3 Si5 N11 O3]'
_cell_volume [346.6339]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.3333 0.6667 0.1328 1
Sr Sr1 1 0.6667 0.3333 0.6489 1
Er Er2 1 0.3333 0.6667 0.6399 1
Er Er3 1 0.6667 0.3333 0.3480 1
Al Al4 3 0.1613 0.3226 0.4353 1
Si Si5 3 0.3401 0.1701 0.9329 1
Si Si6 1 0.0000 0.0000 0.2130 1
Si Si7 1 0.0000 0.0000 0.7081 1
N N8 3 0.0172 0.5086 0.4943 1
N N9 3 0.1499 0.2999 0.2611 1
N N10 3 0.2935 0.1468 0.7762 1
N N11 1 0.0000 0.0000 0.0158 1
N N12 1 0.0000 0.0000 0.5334 1
O O13 3 0.5259 0.0517 0.9821 1
] | 0.175 | 0.0981 |
MP | Li3IrF6 | data_[Li12Ir4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9279]
_cell_length_b [7.9279]
_cell_length_c [7.9279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3IrF6]
_chemical_formula_sum '[Li12 Ir4 F24]'
_cell_volume [498.2725]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2539 1
] | 2.189 | 0.4753 |
MP | NaGd(PO3)4 | data_[Na4Gd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
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 [7.2837]
_cell_length_b [13.2407]
_cell_length_c [12.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaGd(PO3)4]
_chemical_formula_sum '[Na4 Gd4 P16 O48]'
_cell_volume [955.1735]
_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 0.0642 0.7215 0.0631 1
Gd Gd1 4 0.4643 0.7195 0.9771 1
P P2 4 0.0063 0.1020 0.2561 1
P P3 4 0.1133 0.1145 0.7364 1
P P4 4 0.3427 0.1276 0.1963 1
P P5 4 0.4328 0.5914 0.7009 1
O O6 4 0.0743 0.0127 0.7902 1
O O7 4 0.0944 0.1246 0.1653 1
O O8 4 0.0972 0.6469 0.8970 1
O O9 4 0.1922 0.1099 0.4051 1
O O10 4 0.2019 0.6661 0.2969 1
O O11 4 0.2195 0.1877 0.8514 1
O O12 4 0.2937 0.0808 0.7073 1
O O13 4 0.3251 0.2087 0.1048 1
O O14 4 0.3457 0.6619 0.5840 1
O O15 4 0.3529 0.0207 0.1370 1
O O16 4 0.3680 0.6124 0.7946 1
O O17 4 0.4772 0.6339 0.1543 1
] | 3.398 | 0.578 |
MP | ZnCd4(GaS2)10 | data_[Zn1Cd4Ga10S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5603]
_cell_length_b [6.5198]
_cell_length_c [24.5536]
_cell_angle_alpha [92.7662]
_cell_angle_beta [89.9979]
_cell_angle_gamma [115.2405]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnCd4(GaS2)10]
_chemical_formula_sum '[Zn1 Cd4 Ga10 S20]'
_cell_volume [803.9898]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.2003 0.3999 0.8000 1
Cd Cd1 1 0.0001 0.0003 0.9998 1
Cd Cd2 1 0.3997 0.7997 0.6001 1
Cd Cd3 1 0.6000 0.2000 0.4000 1
Cd Cd4 1 0.8000 0.6000 0.2000 1
Ga Ga5 1 0.0001 1.0000 0.5000 1
Ga Ga6 1 0.1000 0.2000 0.1500 1
Ga Ga7 1 0.2000 0.4000 0.3000 1
Ga Ga8 1 0.2992 0.5990 0.9491 1
Ga Ga9 1 0.4000 0.7999 0.0999 1
Ga Ga10 1 0.5006 0.0008 0.7509 1
Ga Ga11 1 0.5999 0.2024 0.8987 1
Ga Ga12 1 0.7001 0.4001 0.5500 1
Ga Ga13 1 0.8000 0.5978 0.7014 1
Ga Ga14 1 0.9000 0.8000 0.3500 1
S S15 1 0.0326 0.5257 0.3738 1
S S16 1 0.0772 0.6892 0.5187 1
S S17 1 0.1039 0.6729 0.0262 1
S S18 1 0.1857 0.9119 0.6812 1
S S19 1 0.2326 0.9256 0.1738 1
S S20 1 0.2770 0.0892 0.3187 1
S S21 1 0.3014 0.0925 0.8251 1
S S22 1 0.3860 0.3116 0.4809 1
S S23 1 0.4353 0.3267 0.9736 1
S S24 1 0.4770 0.4892 0.1187 1
S S25 1 0.5061 0.4728 0.6270 1
S S26 1 0.5861 0.7116 0.2809 1
S S27 1 0.6070 0.7088 0.7746 1
S S28 1 0.6764 0.8905 0.9184 1
S S29 1 0.7044 0.8735 0.4266 1
S S30 1 0.7862 0.1117 0.0809 1
S S31 1 0.8325 0.1257 0.5739 1
S S32 1 0.8909 0.2939 0.7235 1
S S33 1 0.9044 0.2735 0.2266 1
S S34 1 0.9975 0.5036 0.8770 1
] | 2.157 | 0.472 |
MP | Ba3NaSbO6 | data_[Ba18Na6Sb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.3994]
_cell_length_b [10.3994]
_cell_length_c [12.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaSbO6]
_chemical_formula_sum '[Ba18 Na6 Sb6 O36]'
_cell_volume [1137.0594]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 18 0.0000 0.3505 0.2500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Sb Sb2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0179 0.1684 0.4013 1
] | 2.807 | 0.5325 |
MP | La3CuGeS7 | data_[La6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3613]
_cell_length_b [10.3613]
_cell_length_c [5.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuGeS7]
_chemical_formula_sum '[La6 Cu2 Ge2 S14]'
_cell_volume [550.7093]
_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
[
La La0 6 0.1267 0.3562 0.8186 1
Cu Cu1 2 0.0000 0.0000 0.2900 1
Ge Ge2 2 0.3333 0.6667 0.4006 1
S S3 6 0.0885 0.2489 0.3028 1
S S4 6 0.1063 0.5845 0.5509 1
S S5 2 0.3333 0.6667 0.0281 1
] | 1.796 | 0.4317 |
MP | Ti2FeOs | data_[Ti4Fe2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.0667]
_cell_length_b [10.6420]
_cell_length_c [14.7258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2FeOs]
_chemical_formula_sum '[Ti4 Fe2 Os2]'
_cell_volume [1420.8660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2461 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.045 | 0.0347 |
MP | LiMn(SiO3)2 | data_[Li4Mn4Si8O24]
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 [C2/c]
_cell_length_a [10.0410]
_cell_length_b [8.8958]
_cell_length_c [5.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn(SiO3)2]
_chemical_formula_sum '[Li4 Mn4 Si8 O24]'
_cell_volume [439.1470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2538 0.2500 1
Mn Mn1 4 0.0000 0.1046 0.7500 1
Si Si2 8 0.2053 0.4083 0.7369 1
O O3 8 0.1146 0.0906 0.1368 1
O O4 8 0.1321 0.2447 0.6630 1
O O5 8 0.1512 0.4992 0.9480 1
] | 1.281 | 0.3618 |
MP | Li2Cr5(Si2O5)6 | data_[Li4Cr10Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2271]
_cell_length_b [10.2543]
_cell_length_c [14.6997]
_cell_angle_alpha [90.8103]
_cell_angle_beta [90.6667]
_cell_angle_gamma [119.7692]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cr5(Si2O5)6]
_chemical_formula_sum '[Li4 Cr10 Si24 O60]'
_cell_volume [1337.7066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0023 0.0018 0.7500 1
Li Li1 1 0.3395 0.6686 0.0000 1
Li Li2 1 0.6660 0.3324 0.5002 1
Li Li3 1 0.9999 0.0067 0.2500 1
Cr Cr4 1 0.0013 0.5008 0.2493 1
Cr Cr5 1 0.3329 0.6669 0.2521 1
Cr Cr6 1 0.3330 0.6674 0.7478 1
Cr Cr7 1 0.4965 0.4993 0.7518 1
Cr Cr8 1 0.4989 0.4962 0.2512 1
Cr Cr9 1 0.5005 0.9982 0.2496 1
Cr Cr10 1 0.5018 0.0003 0.7499 1
Cr Cr11 1 0.6661 0.3326 0.7523 1
Cr Cr12 1 0.6674 0.3337 0.2478 1
Cr Cr13 1 0.9976 0.5002 0.7484 1
Si Si14 1 0.1086 0.3482 0.3921 1
Si Si15 1 0.1143 0.3509 0.6110 1
Si Si16 1 0.1166 0.7611 0.8916 1
Si Si17 1 0.1195 0.7649 0.1107 1
Si Si18 1 0.2347 0.8860 0.3888 1
Si Si19 1 0.2360 0.3493 0.8913 1
Si Si20 1 0.2366 0.8891 0.6076 1
Si Si21 1 0.2371 0.3525 0.1106 1
Si Si22 1 0.3487 0.1098 0.8926 1
Si Si23 1 0.3493 0.2361 0.3918 1
Si Si24 1 0.3526 0.2364 0.6113 1
Si Si25 1 0.3532 0.1156 0.1109 1
Si Si26 1 0.6444 0.7617 0.3909 1
Si Si27 1 0.6460 0.7609 0.6093 1
Si Si28 1 0.6506 0.8834 0.8882 1
Si Si29 1 0.6530 0.8887 0.1078 1
Si Si30 1 0.7613 0.1145 0.3916 1
Si Si31 1 0.7632 0.6472 0.8914 1
Si Si32 1 0.7647 0.6510 0.1103 1
Si Si33 1 0.7652 0.1158 0.6110 1
Si Si34 1 0.8814 0.6481 0.3874 1
Si Si35 1 0.8855 0.6489 0.6065 1
Si Si36 1 0.8858 0.2366 0.8881 1
Si Si37 1 0.8893 0.2399 0.1070 1
O O38 1 0.0541 0.7766 0.3615 1
O O39 1 0.0575 0.7832 0.6342 1
O O40 1 0.0583 0.2792 0.8575 1
O O41 1 0.0606 0.2770 0.1405 1
O O42 1 0.1140 0.3689 0.5022 1
O O43 1 0.1436 0.7442 0.0011 1
O O44 1 0.1491 0.5003 0.3423 1
O O45 1 0.1586 0.5053 0.6652 1
O O46 1 0.1629 0.6518 0.8382 1
O O47 1 0.1643 0.6557 0.1640 1
O O48 1 0.2125 0.9377 0.8626 1
O O49 1 0.2173 0.2770 0.3645 1
O O50 1 0.2227 0.9441 0.1400 1
O O51 1 0.2282 0.2867 0.6388 1
O O52 1 0.2491 0.3874 0.0014 1
O O53 1 0.2538 0.8832 0.4983 1
O O54 1 0.2729 0.0600 0.6407 1
O O55 1 0.2736 0.2148 0.8647 1
O O56 1 0.2738 0.0577 0.3595 1
O O57 1 0.2830 0.2248 0.1379 1
O O58 1 0.3435 0.8422 0.3346 1
O O59 1 0.3494 0.8488 0.6592 1
O O60 1 0.3496 0.5106 0.1616 1
O O61 1 0.3527 0.5053 0.8461 1
O O62 1 0.3761 0.1190 0.0021 1
O O63 1 0.3902 0.2506 0.5022 1
O O64 1 0.4919 0.6543 0.3343 1
O O65 1 0.4927 0.8371 0.8364 1
O O66 1 0.4958 0.8474 0.1536 1
O O67 1 0.4962 0.6563 0.6649 1
O O68 1 0.4998 0.1499 0.8409 1
O O69 1 0.5051 0.3505 0.3450 1
O O70 1 0.5064 0.1608 0.1670 1
O O71 1 0.5103 0.3468 0.6638 1
O O72 1 0.6143 0.8619 0.9972 1
O O73 1 0.6179 0.7390 0.4997 1
O O74 1 0.6489 0.1597 0.3417 1
O O75 1 0.6535 0.4939 0.8361 1
O O76 1 0.6548 0.1611 0.6630 1
O O77 1 0.6569 0.5011 0.1638 1
O O78 1 0.7151 0.9400 0.3659 1
O O79 1 0.7212 0.9423 0.6352 1
O O80 1 0.7272 0.7811 0.8585 1
O O81 1 0.7290 0.7872 0.1411 1
O O82 1 0.7430 0.6270 0.0003 1
O O83 1 0.7485 0.1409 0.5017 1
O O84 1 0.7761 0.7218 0.3592 1
O O85 1 0.7779 0.0560 0.8612 1
O O86 1 0.7781 0.7189 0.6385 1
O O87 1 0.7840 0.0621 0.1346 1
O O88 1 0.8365 0.4922 0.3340 1
O O89 1 0.8400 0.3437 0.8336 1
O O90 1 0.8464 0.4930 0.6526 1
O O91 1 0.8473 0.3520 0.1581 1
O O92 1 0.8604 0.6095 0.4962 1
O O93 1 0.8832 0.2559 0.9973 1
O O94 1 0.9373 0.2120 0.3597 1
O O95 1 0.9413 0.7126 0.8658 1
O O96 1 0.9446 0.2170 0.6421 1
O O97 1 0.9461 0.7212 0.1356 1
] | 1.661 | 0.415 |
MP | Mn(BiSe2)2 | data_[Mn4Bi8Se16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3496]
_cell_length_b [4.1134]
_cell_length_c [15.3989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(BiSe2)2]
_chemical_formula_sum '[Mn4 Bi8 Se16]'
_cell_volume [762.7642]
_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 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
Bi Bi2 4 0.1538 0.0000 0.3712 1
Bi Bi3 4 0.2113 0.0000 0.8615 1
Se Se4 4 0.0103 0.5000 0.6781 1
Se Se5 4 0.1135 0.5000 0.9556 1
Se Se6 4 0.1528 0.0000 0.5556 1
Se Se7 4 0.1594 0.0000 0.1721 1
] | 0.335 | 0.1564 |
MP | KCr12Si8BrO28 | data_[K2Cr24Si16Br2O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [10.5817]
_cell_length_b [10.5817]
_cell_length_c [13.1952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KCr12Si8BrO28]
_chemical_formula_sum '[K2 Cr24 Si16 Br2 O56]'
_cell_volume [1477.5039]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0406 1
Cr Cr1 8 0.0000 0.2291 0.2813 1
Cr Cr2 8 0.0000 0.2301 0.7202 1
Cr Cr3 8 0.0000 0.3170 0.4995 1
Si Si4 8 0.2215 0.2215 0.8878 1
Si Si5 8 0.2226 0.2226 0.1123 1
Br Br6 2 0.0000 0.0000 0.4738 1
O O7 16 0.1254 0.6913 0.6190 1
O O8 16 0.1264 0.6900 0.3809 1
O O9 8 0.1441 0.1441 0.1992 1
O O10 8 0.1447 0.1447 0.7994 1
O O11 8 0.1722 0.1722 0.0003 1
] | 2.182 | 0.4746 |
MP | Na2BiAsCO7 | data_[Na4Bi2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4508]
_cell_length_b [7.2650]
_cell_length_c [9.5388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2BiAsCO7]
_chemical_formula_sum '[Na4 Bi2 As2 C2 O14]'
_cell_volume [377.4766]
_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 0.2325 0.5090 0.2102 1
Bi Bi1 2 0.2177 0.7500 0.6309 1
As As2 2 0.2822 0.2500 0.5989 1
C C3 2 0.2735 0.7500 0.9217 1
O O4 4 0.1507 0.0608 0.6743 1
O O5 2 0.0579 0.7500 0.8507 1
O O6 2 0.2099 0.2500 0.4177 1
O O7 2 0.2870 0.7500 0.0535 1
O O8 2 0.4053 0.7500 0.3807 1
O O9 2 0.4676 0.7500 0.8429 1
] | 3.48 | 0.5838 |
MP | CrFe7O12 | data_[Cr4Fe28O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1498]
_cell_length_b [10.3827]
_cell_length_c [10.3833]
_cell_angle_alpha [90.8412]
_cell_angle_beta [92.3464]
_cell_angle_gamma [95.0696]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrFe7O12]
_chemical_formula_sum '[Cr4 Fe28 O48]'
_cell_volume [981.5574]
_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
[
Cr Cr0 1 0.0182 0.8231 0.1840 1
Cr Cr1 1 0.2600 0.8367 0.3909 1
Cr Cr2 1 0.6094 0.7817 0.9069 1
Cr Cr3 1 0.6847 0.8758 0.6698 1
Fe Fe4 1 0.0288 0.0242 0.7146 1
Fe Fe5 1 0.0880 0.7208 0.6813 1
Fe Fe6 1 0.1682 0.5513 0.3502 1
Fe Fe7 1 0.1710 0.0906 0.1530 1
Fe Fe8 1 0.1768 0.2754 0.6449 1
Fe Fe9 1 0.1989 0.5443 0.8921 1
Fe Fe10 1 0.2123 0.1264 0.4138 1
Fe Fe11 1 0.2452 0.8770 0.9296 1
Fe Fe12 1 0.3150 0.2791 0.9184 1
Fe Fe13 1 0.3302 0.5449 0.6040 1
Fe Fe14 1 0.3575 0.6651 0.1445 1
Fe Fe15 1 0.3797 0.3357 0.1917 1
Fe Fe16 1 0.4349 0.1092 0.6415 1
Fe Fe17 1 0.4925 0.9642 0.1075 1
Fe Fe18 1 0.5467 0.0117 0.3885 1
Fe Fe19 1 0.5733 0.6795 0.4810 1
Fe Fe20 1 0.5767 0.3353 0.5025 1
Fe Fe21 1 0.5823 0.4843 0.9955 1
Fe Fe22 1 0.6689 0.2440 0.1477 1
Fe Fe23 1 0.6988 0.7628 0.1872 1
Fe Fe24 1 0.7492 0.4870 0.2942 1
Fe Fe25 1 0.7621 0.5133 0.6761 1
Fe Fe26 1 0.7703 0.1762 0.6710 1
Fe Fe27 1 0.8473 0.0190 0.9753 1
Fe Fe28 1 0.8824 0.8361 0.4761 1
Fe Fe29 1 0.8965 0.5907 0.9473 1
Fe Fe30 1 0.9670 0.3434 0.4460 1
Fe Fe31 1 0.9967 0.3410 0.1243 1
O O32 1 0.0237 0.9571 0.0609 1
O O33 1 0.0336 0.4685 0.9951 1
O O34 1 0.0526 0.2246 0.3314 1
O O35 1 0.0813 0.7879 0.5098 1
O O36 1 0.1160 0.8793 0.7823 1
O O37 1 0.1292 0.0980 0.5766 1
O O38 1 0.1452 0.9645 0.2969 1
O O39 1 0.1520 0.7161 0.2629 1
O O40 1 0.1567 0.4545 0.5123 1
O O41 1 0.1821 0.2626 0.0706 1
O O42 1 0.2076 0.7106 0.9991 1
O O43 1 0.2315 0.3910 0.7827 1
O O44 1 0.2643 0.6474 0.7384 1
O O45 1 0.3054 0.1512 0.7811 1
O O46 1 0.3087 0.0250 0.0414 1
O O47 1 0.3105 0.4954 0.2444 1
O O48 1 0.3326 0.1738 0.2705 1
O O49 1 0.3462 0.6763 0.4656 1
O O50 1 0.3620 0.2596 0.5410 1
O O51 1 0.3657 0.9936 0.4881 1
O O52 1 0.3679 0.4708 0.9857 1
O O53 1 0.4298 0.8569 0.2530 1
O O54 1 0.4526 0.8760 0.9238 1
O O55 1 0.5022 0.2799 0.0337 1
O O56 1 0.5274 0.5130 0.5683 1
O O57 1 0.5539 0.7509 0.7255 1
O O58 1 0.5570 0.6697 0.0493 1
O O59 1 0.5781 0.3480 0.2939 1
O O60 1 0.6068 0.0824 0.2254 1
O O61 1 0.6077 0.0347 0.7170 1
O O62 1 0.6271 0.8695 0.4782 1
O O63 1 0.6299 0.1553 0.5009 1
O O64 1 0.6425 0.6314 0.3190 1
O O65 1 0.6607 0.3228 0.6906 1
O O66 1 0.6858 0.9105 0.0535 1
O O67 1 0.7006 0.5645 0.8670 1
O O68 1 0.7484 0.4334 0.1074 1
O O69 1 0.7785 0.7098 0.5842 1
O O70 1 0.7797 0.8626 0.8427 1
O O71 1 0.7835 0.4295 0.4718 1
O O72 1 0.8525 0.1908 0.0825 1
O O73 1 0.8604 0.9703 0.6031 1
O O74 1 0.8712 0.8474 0.2942 1
O O75 1 0.8884 0.7074 0.0882 1
O O76 1 0.9082 0.1146 0.8243 1
O O77 1 0.9550 0.2760 0.6175 1
O O78 1 0.9719 0.5969 0.7736 1
O O79 1 0.9752 0.4616 0.2832 1
] | 0.156 | 0.0901 |
MP | Ca6Te3N2 | data_[Ca36Te18N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0993]
_cell_length_b [12.0993]
_cell_length_c [13.1564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca6Te3N2]
_chemical_formula_sum '[Ca36 Te18 N12]'
_cell_volume [1667.9686]
_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
[
Ca Ca0 36 0.0226 0.1594 0.8812 1
Te Te1 18 0.0000 0.3745 0.7500 1
N N2 6 0.0000 0.0000 0.0000 1
N N3 6 0.0000 0.0000 0.2500 1
] | 1.843 | 0.4372 |
MP | Al2H18SO15 | data_[Al8H72S4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5410]
_cell_length_b [15.8065]
_cell_length_c [11.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2H18SO15]
_chemical_formula_sum '[Al8 H72 S4 O60]'
_cell_volume [1314.7097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0725 0.5341 0.6278 1
Al Al1 4 0.3432 0.0469 0.0238 1
H H2 4 0.0630 0.0331 0.6946 1
H H3 4 0.0709 0.7171 0.3274 1
H H4 4 0.0982 0.0384 0.3395 1
H H5 4 0.1253 0.6924 0.1066 1
H H6 4 0.1366 0.1592 0.8766 1
H H7 4 0.1396 0.5984 0.4439 1
H H8 4 0.1779 0.2027 0.3395 1
H H9 4 0.1954 0.7330 0.4683 1
H H10 4 0.2066 0.2373 0.7350 1
H H11 4 0.2490 0.6825 0.6736 1
H H12 4 0.3382 0.6733 0.1247 1
H H13 4 0.3397 0.6191 0.7893 1
H H14 4 0.3497 0.0638 0.2374 1
H H15 4 0.3774 0.5373 0.1309 1
H H16 4 0.3899 0.6681 0.4045 1
H H17 4 0.3958 0.0427 0.8187 1
H H18 4 0.4048 0.2028 0.0927 1
H H19 4 0.4793 0.5877 0.0532 1
S S20 4 0.2966 0.1248 0.5713 1
O O21 4 0.0360 0.5066 0.7794 1
O O22 4 0.1276 0.2482 0.7858 1
O O23 4 0.1282 0.5411 0.4768 1
O O24 4 0.1317 0.1063 0.9202 1
O O25 4 0.1653 0.1202 0.4424 1
O O26 4 0.1792 0.6947 0.3981 1
O O27 4 0.2412 0.7208 0.1083 1
O O28 4 0.2412 0.6250 0.7063 1
O O29 4 0.2469 0.0577 0.6452 1
O O30 4 0.2584 0.0470 0.1574 1
O O31 4 0.2864 0.2100 0.6217 1
O O32 4 0.4460 0.0235 0.9026 1
O O33 4 0.4575 0.5872 0.1325 1
O O34 4 0.4742 0.1525 0.0797 1
O O35 4 0.4948 0.1084 0.5761 1
] | 4.979 | 0.6721 |
MP | Rb2NaAsF6 | data_[Rb8Na4As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8134]
_cell_length_b [8.8134]
_cell_length_c [8.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaAsF6]
_chemical_formula_sum '[Rb8 Na4 As4 F24]'
_cell_volume [684.5950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2358 1
] | 4.543 | 0.6492 |
MP | Tl2AgI3 | data_[Tl18Ag9I27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7556]
_cell_length_b [10.7556]
_cell_length_c [20.1469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl2AgI3]
_chemical_formula_sum '[Tl18 Ag9 I27]'
_cell_volume [2018.3902]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 18 0.0350 0.4040 0.0767 1
Ag Ag1 6 0.0000 0.0000 0.1564 1
Ag Ag2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0002 0.7590 0.0897 1
I I4 6 0.0000 0.0000 0.2953 1
I I5 3 -0.0000 0.0000 0.5000 1
] | 2.37 | 0.4933 |
MP | LiNi(PO3)4 | data_[Li4Ni4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [8.2135]
_cell_length_b [11.5583]
_cell_length_c [9.5488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNi(PO3)4]
_chemical_formula_sum '[Li4 Ni4 P16 O48]'
_cell_volume [906.4824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1549 0.7500 1
Ni Ni1 4 0.0000 0.1083 0.2500 1
P P2 8 0.0506 0.3237 0.4704 1
P P3 8 0.2403 0.0448 0.9760 1
O O4 8 0.0155 0.2721 0.6107 1
O O5 8 0.1042 0.3921 0.0931 1
O O6 8 0.1090 0.2379 0.3633 1
O O7 8 0.1202 0.0275 0.8573 1
O O8 8 0.1864 0.4215 0.4782 1
O O9 8 0.1875 0.1060 0.1053 1
] | 0.032 | 0.0266 |
MP | LiLa4NiO8 | data_[Li2La8Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3491]
_cell_length_b [12.8675]
_cell_length_c [5.3544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LiLa4NiO8]
_chemical_formula_sum '[Li2 La8 Ni2 O16]'
_cell_volume [368.5402]
_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 0.5000 0.0000 1
La La1 4 0.0000 0.1376 0.0000 1
La La2 4 0.0000 0.3633 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
O O4 8 0.2456 0.0000 0.2566 1
O O5 4 0.0000 0.1769 0.5000 1
O O6 4 0.0000 0.3195 0.0000 1
] | 1.515 | 0.3957 |
MP | V2PbO6 | data_[V12Pb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [8.4914]
_cell_length_b [14.1650]
_cell_length_c [9.0819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [V2PbO6]
_chemical_formula_sum '[V12 Pb6 O36]'
_cell_volume [1092.3812]
_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
[
V V0 8 0.2010 0.4638 0.2501 1
V V1 4 0.2500 0.2500 0.2235 1
Pb Pb2 4 0.0000 0.1362 0.5000 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0846 0.2505 0.3271 1
O O5 8 0.1656 0.0510 0.7844 1
O O6 8 0.2340 0.4234 0.4196 1
O O7 8 0.2451 0.1353 0.1263 1
O O8 4 0.0000 0.5000 0.2190 1
] | 2.343 | 0.4907 |
MP | Na2Zn2(TeO3)3 | data_[Na4Zn4Te6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.4163]
_cell_length_b [8.4163]
_cell_length_c [10.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na2Zn2(TeO3)3]
_chemical_formula_sum '[Na4 Zn4 Te6 O18]'
_cell_volume [630.6643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.1241 1
Zn Zn1 4 0.3333 0.6667 0.5916 1
Te Te2 6 0.0228 0.3967 0.2500 1
O O3 12 0.1402 0.7219 0.6066 1
O O4 6 0.1221 0.8655 0.2500 1
] | 2.969 | 0.5458 |
MP | Li8V3P8O29 | data_[Li32V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.1598]
_cell_length_b [9.9041]
_cell_length_c [13.8593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li8V3P8O29]
_chemical_formula_sum '[Li32 V12 P32 O116]'
_cell_volume [2355.4209]
_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 0.0460 0.2731 0.5630 1
Li Li1 4 0.1119 0.2036 0.0635 1
Li Li2 4 0.1594 0.0670 0.4368 1
Li Li3 4 0.1674 0.4969 0.3798 1
Li Li4 4 0.3337 0.0038 0.1202 1
Li Li5 4 0.3418 0.4334 0.5606 1
Li Li6 4 0.3874 0.2954 0.9396 1
Li Li7 4 0.4544 0.2298 0.4365 1
V V8 4 0.2149 0.2158 0.2498 1
V V9 4 0.2842 0.2843 0.7499 1
V V10 4 0.4995 0.0693 0.2504 1
P P11 4 0.0446 0.2799 0.3431 1
P P12 4 0.1173 0.2067 0.8439 1
P P13 4 0.1614 0.0728 0.6564 1
P P14 4 0.1667 0.4975 0.6224 1
P P15 4 0.3324 0.0021 0.8776 1
P P16 4 0.3378 0.4288 0.3428 1
P P17 4 0.3826 0.2933 0.1573 1
P P18 4 0.4542 0.2202 0.6565 1
O O19 4 0.0009 0.2471 0.0675 1
O O20 4 0.0418 0.2891 0.8452 1
O O21 4 0.0602 0.4315 0.3260 1
O O22 4 0.0932 0.4212 0.6587 1
O O23 4 0.1103 0.1111 0.7501 1
O O24 4 0.1227 0.2039 0.3428 1
O O25 4 0.1231 0.1279 0.5672 1
O O26 4 0.1260 0.1213 0.9330 1
O O27 4 0.1646 0.0819 0.1559 1
O O28 4 0.1663 0.3535 0.1578 1
O O29 4 0.1745 0.4886 0.5145 1
O O30 4 0.1880 0.3029 0.8281 1
O O31 4 0.2421 0.4214 0.6684 1
O O32 4 0.2451 0.1303 0.6719 1
O O33 4 0.2548 0.3745 0.3271 1
O O34 4 0.2574 0.0704 0.3420 1
O O35 4 0.3144 0.1949 0.1754 1
O O36 4 0.3320 0.1528 0.8312 1
O O37 4 0.3323 0.0188 0.9855 1
O O38 4 0.3351 0.4148 0.8434 1
O O39 4 0.3728 0.3782 0.0680 1
O O40 4 0.3747 0.2946 0.6561 1
O O41 4 0.3772 0.3742 0.4318 1
O O42 4 0.3899 0.3927 0.2496 1
O O43 4 0.4067 0.0730 0.3419 1
O O44 4 0.4395 0.0685 0.6713 1
O O45 4 0.4593 0.2135 0.1572 1
O O46 4 0.4975 0.2483 0.9325 1
O O47 4 0.4984 0.2791 0.7502 1
] | 1.023 | 0.319 |
MP | BaSi9Rh2 | data_[Ba4Si36Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2630]
_cell_length_b [21.5381]
_cell_length_c [6.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSi9Rh2]
_chemical_formula_sum '[Ba4 Si36 Rh8]'
_cell_volume [846.9166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3131 0.2500 1
Si Si1 8 0.0002 0.1603 0.5241 1
Si Si2 8 0.1278 0.5443 0.6114 1
Si Si3 8 0.1284 0.0445 0.3890 1
Si Si4 8 0.2269 0.3409 0.7529 1
Si Si5 4 0.0000 0.2505 0.7500 1
Rh Rh6 4 0.0000 0.0696 0.7500 1
Rh Rh7 4 0.0000 0.4318 0.7500 1
] | 0.179 | 0.0997 |
MP | Tb2MgS4 | data_[Tb8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6532]
_cell_length_b [3.8647]
_cell_length_c [13.4925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2MgS4]
_chemical_formula_sum '[Tb8 Mg4 S16]'
_cell_volume [659.8014]
_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 0.1175 0.2500 0.9242 1
Tb Tb1 4 0.1385 0.2500 0.2945 1
Mg Mg2 4 0.1111 0.7500 0.5465 1
S S3 4 0.0082 0.7500 0.3846 1
S S4 4 0.0272 0.2500 0.1166 1
S S5 4 0.2254 0.2500 0.7512 1
S S6 4 0.2378 0.2500 0.4840 1
] | 1.949 | 0.4495 |
MP | Sm2SiTeO4 | data_[Sm8Si4Te4O16]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8936]
_cell_length_b [6.3948]
_cell_length_c [8.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2SiTeO4]
_chemical_formula_sum '[Sm8 Si4 Te4 O16]'
_cell_volume [548.1530]
_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 0.1080 0.1539 0.6954 1
Sm Sm1 4 0.3452 0.6961 0.8362 1
Si Si2 4 0.1249 0.6910 0.5561 1
Te Te3 4 0.4113 0.2139 0.8798 1
O O4 4 0.0220 0.1962 0.4232 1
O O5 4 0.1249 0.6342 0.3728 1
O O6 4 0.1605 0.5070 0.6828 1
O O7 4 0.2475 0.6341 0.0910 1
] | 1.858 | 0.439 |
MP | Li4V3Cr3(TeO8)2 | data_[Li4V3Cr3Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9851]
_cell_length_b [5.9843]
_cell_length_c [9.9932]
_cell_angle_alpha [89.9547]
_cell_angle_beta [89.7187]
_cell_angle_gamma [60.9313]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Cr3(TeO8)2]
_chemical_formula_sum '[Li4 V3 Cr3 Te2 O16]'
_cell_volume [312.8330]
_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 0.3358 0.3289 0.0979 1
Li Li1 1 0.6729 0.6616 0.6004 1
Li Li2 1 0.9956 0.0046 0.0079 1
Li Li3 1 0.9966 0.0078 0.5079 1
V V4 1 0.6567 0.1699 0.7810 1
V V5 1 0.8284 0.3439 0.2812 1
V V6 1 0.8299 0.8311 0.2845 1
Cr Cr7 1 0.1691 0.1681 0.7847 1
Cr Cr8 1 0.1700 0.6617 0.7850 1
Cr Cr9 1 0.3370 0.8316 0.2853 1
Te Te10 1 0.3233 0.3452 0.5054 1
Te Te11 1 0.6541 0.6764 0.0043 1
O O12 1 0.0023 0.0007 0.1910 1
O O13 1 0.0384 0.4794 0.6606 1
O O14 1 0.1522 0.6850 0.4049 1
O O15 1 0.1551 0.1680 0.3988 1
O O16 1 0.3136 0.8481 0.9026 1
O O17 1 0.3370 0.3358 0.8895 1
O O18 1 0.4907 0.4840 0.6721 1
O O19 1 0.5028 0.0226 0.6754 1
O O20 1 0.5127 0.5102 0.1744 1
O O21 1 0.5200 0.9634 0.1599 1
O O22 1 0.6632 0.6650 0.3905 1
O O23 1 0.6962 0.1669 0.3941 1
O O24 1 0.8350 0.8432 0.9010 1
O O25 1 0.8384 0.3039 0.8915 1
O O26 1 0.9733 0.4956 0.1699 1
O O27 1 0.9995 0.9970 0.6903 1
] | 0.836 | 0.2834 |
MP | NaCo2P3O10 | data_[Na2Co4P6O20]
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
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 [4.7302]
_cell_length_b [8.6382]
_cell_length_c [9.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCo2P3O10]
_chemical_formula_sum '[Na2 Co4 P6 O20]'
_cell_volume [369.1650]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Co Co1 4 0.0454 0.5708 0.3413 1
P P2 2 0.3341 0.7500 0.8171 1
P P3 2 0.3899 0.2500 0.4603 1
P P4 2 0.4731 0.7500 0.1510 1
O O5 4 0.1665 0.6009 0.8008 1
O O6 4 0.2237 0.1008 0.4848 1
O O7 4 0.3105 0.6019 0.1738 1
O O8 2 0.2196 0.2500 0.7659 1
O O9 2 0.3091 0.7500 0.4530 1
O O10 2 0.4199 0.2500 0.2861 1
O O11 2 0.4631 0.2500 0.0242 1
] | 2.373 | 0.4936 |
MP | LiInCu2 | data_[Li2In2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2484]
_cell_length_b [10.4485]
_cell_length_c [14.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiInCu2]
_chemical_formula_sum '[Li2 In2 Cu4]'
_cell_volume [1582.0455]
_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
In In1 2 0.0000 0.5000 0.5000 1
Cu Cu2 4 0.2476 0.0000 0.0000 1
] | 1.022 | 0.3188 |
MP | LiVSiCO7 | data_[Li2V2Si2C2O14]
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
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2940]
_cell_length_b [6.3732]
_cell_length_c [8.1673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiVSiCO7]
_chemical_formula_sum '[Li2 V2 Si2 C2 O14]'
_cell_volume [273.9909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2379 0.2500 0.0973 1
V V1 2 0.2054 0.7500 0.3201 1
Si Si2 2 0.2571 0.2500 0.4281 1
C C3 2 0.3137 0.7500 0.0344 1
O O4 4 0.2055 0.0487 0.3059 1
O O5 2 0.0745 0.7500 0.0753 1
O O6 2 0.0823 0.2500 0.5812 1
O O7 2 0.3766 0.7500 0.8922 1
O O8 2 0.4436 0.7500 0.4907 1
O O9 2 0.4767 0.7500 0.1680 1
] | 1.728 | 0.4234 |
MP | NaGaGeO4 | data_[Na12Ga12Ge12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0181]
_cell_length_b [8.4368]
_cell_length_c [18.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaGaGeO4]
_chemical_formula_sum '[Na12 Ga12 Ge12 O48]'
_cell_volume [1199.3129]
_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
[
Na Na0 4 0.1481 0.0302 0.4137 1
Na Na1 4 0.1995 0.0320 0.9304 1
Na Na2 4 0.4986 0.5255 0.2524 1
Ga Ga3 4 0.1552 0.6711 0.5907 1
Ga Ga4 4 0.1800 0.1722 0.7615 1
Ga Ga5 4 0.4803 0.1721 0.5794 1
Ge Ge6 4 0.1559 0.2180 0.0918 1
Ge Ge7 4 0.1851 0.7151 0.2646 1
Ge Ge8 4 0.4732 0.7163 0.0805 1
O O9 4 0.0380 0.2410 0.2980 1
O O10 4 0.0553 0.2359 0.4819 1
O O11 4 0.0920 0.1466 0.6457 1
O O12 4 0.0949 0.0296 0.1105 1
O O13 4 0.2368 0.5264 0.3132 1
O O14 4 0.2711 0.7278 0.1951 1
O O15 4 0.2856 0.6490 0.8504 1
O O16 4 0.3006 0.6490 0.5463 1
O O17 4 0.3770 0.5270 0.0538 1
O O18 4 0.3803 0.2188 0.1330 1
O O19 4 0.3885 0.2236 0.3082 1
O O20 4 0.4105 0.2402 0.9725 1
] | 3.122 | 0.5577 |
MP | K4Fe2O5 | data_[K8Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5226]
_cell_length_b [6.0319]
_cell_length_c [10.1556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Fe2O5]
_chemical_formula_sum '[K8 Fe4 O10]'
_cell_volume [388.2513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0969 0.5898 0.3379 1
K K1 4 0.2669 0.1214 0.5172 1
Fe Fe2 4 0.4070 0.6142 0.6554 1
O O3 4 0.1385 0.7344 0.5989 1
O O4 4 0.3969 0.1462 0.2700 1
O O5 2 0.5000 0.0000 0.0000 1
] | 0.734 | 0.2618 |
MP | Y9Al5S21 | data_[Y54Al30S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.7664]
_cell_length_b [16.7664]
_cell_length_c [18.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Y9Al5S21]
_chemical_formula_sum '[Y54 Al30 S126]'
_cell_volume [4455.4800]
_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
[
Y Y0 9 0.0227 0.8269 0.4286 1
Y Y1 9 0.0272 0.8218 0.7495 1
Y Y2 9 0.0323 0.8276 0.0895 1
Y Y3 9 0.1554 0.4616 0.9153 1
Y Y4 9 0.1582 0.4645 0.2584 1
Y Y5 9 0.1626 0.4682 0.5939 1
Al Al6 9 0.0022 0.3398 0.1147 1
Al Al7 9 0.0046 0.6689 0.9478 1
Al Al8 3 0.0000 0.0000 0.1401 1
Al Al9 3 0.0000 0.0000 0.3230 1
Al Al10 3 0.0000 0.0000 0.6406 1
Al Al11 3 0.0000 0.0000 0.8228 1
S S12 9 0.0002 0.3338 0.3259 1
S S13 9 0.0003 0.6684 0.1592 1
S S14 9 0.0118 0.8869 0.8856 1
S S15 9 0.0119 0.4605 0.8319 1
S S16 9 0.0132 0.8931 0.2255 1
S S17 9 0.0150 0.8853 0.5734 1
S S18 9 0.0207 0.4668 0.1699 1
S S19 9 0.0266 0.4628 0.4992 1
S S20 9 0.1198 0.0132 0.7261 1
S S21 9 0.1241 0.0097 0.3856 1
S S22 9 0.1260 0.7815 0.3354 1
S S23 9 0.1294 0.7697 0.6665 1
S S24 9 0.1307 0.0170 0.0727 1
S S25 9 0.1343 0.7803 0.9990 1
] | 2.437 | 0.4997 |
MP | Na2GdCl5 | data_[Na8Gd4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1950]
_cell_length_b [8.3454]
_cell_length_c [7.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2GdCl5]
_chemical_formula_sum '[Na8 Gd4 Cl20]'
_cell_volume [791.9712]
_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 8 0.1710 0.0053 0.9517 1
Gd Gd1 4 0.0065 0.2500 0.4215 1
Cl Cl2 8 0.0811 0.5451 0.3308 1
Cl Cl3 4 0.0062 0.2500 0.0653 1
Cl Cl4 4 0.1851 0.2500 0.6314 1
Cl Cl5 4 0.2101 0.7500 0.6669 1
] | 2.608 | 0.5153 |
MP | AlAgS2 | data_[Al4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7561]
_cell_length_b [5.7561]
_cell_length_c [10.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AlAgS2]
_chemical_formula_sum '[Al4 Ag4 S8]'
_cell_volume [347.6306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
S S2 8 0.2052 0.2500 0.6250 1
] | 1.899 | 0.4438 |
MP | Li5Ni2(PO4)3 | data_[Li20Ni8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.6267]
_cell_length_b [8.7398]
_cell_length_c [12.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li5Ni2(PO4)3]
_chemical_formula_sum '[Li20 Ni8 P12 O48]'
_cell_volume [926.3375]
_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 0.0444 0.2695 0.0662 1
Li Li1 2 0.1047 0.2359 0.5018 1
Li Li2 2 0.1543 0.1588 0.2754 1
Li Li3 2 0.1794 0.5942 0.5544 1
Li Li4 2 0.1800 0.0200 0.8994 1
Li Li5 2 0.3127 0.9849 0.5948 1
Li Li6 2 0.3236 0.4059 0.9454 1
Li Li7 2 0.3776 0.7693 0.0060 1
Li Li8 2 0.4051 0.6827 0.2423 1
Li Li9 2 0.4508 0.7374 0.4461 1
Ni Ni10 2 0.0001 0.0341 0.6457 1
Ni Ni11 2 0.0025 0.9515 0.1385 1
Ni Ni12 2 0.4953 0.9472 0.8606 1
Ni Ni13 2 0.4975 0.0427 0.3538 1
P P14 2 0.1419 0.6006 0.0963 1
P P15 2 0.1439 0.8941 0.4004 1
P P16 2 0.2014 0.7457 0.7566 1
P P17 2 0.2961 0.2490 0.7418 1
P P18 2 0.3528 0.3984 0.3970 1
P P19 2 0.3552 0.1072 0.0980 1
O O20 2 0.0419 0.0114 0.4645 1
O O21 2 0.0470 0.5507 0.1946 1
O O22 2 0.0484 0.6763 0.8020 1
O O23 2 0.0912 0.7607 0.0568 1
O O24 2 0.1013 0.7271 0.4321 1
O O25 2 0.1174 0.4752 0.0076 1
O O26 2 0.1251 0.9218 0.2786 1
O O27 2 0.1588 0.8717 0.6728 1
O O28 2 0.1757 0.3661 0.3779 1
O O29 2 0.1826 0.0877 0.0593 1
O O30 2 0.2042 0.3622 0.8099 1
O O31 2 0.2048 0.1793 0.6430 1
O O32 2 0.2918 0.8165 0.8559 1
O O33 2 0.2939 0.6266 0.6933 1
O O34 2 0.3163 0.9199 0.4379 1
O O35 2 0.3223 0.6104 0.1131 1
O O36 2 0.3508 0.1221 0.8224 1
O O37 2 0.3655 0.1056 0.2225 1
O O38 2 0.3737 0.5189 0.4899 1
O O39 2 0.4093 0.2669 0.0568 1
O O40 2 0.4284 0.2451 0.4290 1
O O41 2 0.4335 0.4707 0.2978 1
O O42 2 0.4484 0.3196 0.6939 1
O O43 2 0.4530 0.9799 0.0434 1
] | 3.819 | 0.6064 |
MP | Ba3Er(BO3)3 | data_[Ba18Er6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [9.4798]
_cell_length_b [9.4798]
_cell_length_c [18.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba3Er(BO3)3]
_chemical_formula_sum '[Ba18 Er6 B18 O54]'
_cell_volume [1401.0917]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.3214 0.3703 1
Ba Ba1 6 0.0000 0.3441 0.1292 1
Ba Ba2 4 0.3333 0.6667 0.2721 1
Ba Ba3 2 0.0000 0.0000 0.2213 1
Er Er4 4 0.3333 0.6667 0.4982 1
Er Er5 2 0.0000 0.0000 0.0037 1
B B6 6 0.0000 0.3278 0.5741 1
B B7 6 0.0000 0.3336 0.7483 1
B B8 6 0.0000 0.3382 0.9238 1
O O9 12 0.1463 0.4741 0.5698 1
O O10 12 0.1469 0.4844 0.9193 1
O O11 12 0.1472 0.3338 0.7487 1
O O12 6 0.0000 0.1821 0.5830 1
O O13 6 0.0000 0.1921 0.9317 1
O O14 6 0.0000 0.4808 0.7482 1
] | 3.86 | 0.609 |
MP | Na10SrSn12 | data_[Na20Sr2Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.3562]
_cell_length_b [11.3562]
_cell_length_c [11.3562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na10SrSn12]
_chemical_formula_sum '[Na20 Sr2 Sn24]'
_cell_volume [1464.5328]
_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 12 0.0000 0.2500 0.5000 1
Na Na1 8 0.1940 0.1940 0.1940 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Sn Sn3 24 0.0917 0.0917 0.7198 1
] | 0.67 | 0.2474 |
MP | Ca4Al6MoO16 | data_[Ca32Al48Mo8O128]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [26.3683]
_cell_length_b [13.2244]
_cell_length_c [9.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Ca4Al6MoO16]
_chemical_formula_sum '[Ca32 Al48 Mo8 O128]'
_cell_volume [3290.4037]
_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 0.0170 0.2332 0.7047 1
Ca Ca1 8 0.1205 0.4856 0.2473 1
Ca Ca2 8 0.1377 0.0273 0.2811 1
Ca Ca3 8 0.2499 0.2391 0.2486 1
Al Al4 8 0.0596 0.1341 0.9947 1
Al Al5 8 0.0628 0.3860 0.9775 1
Al Al6 8 0.1854 0.1249 0.9993 1
Al Al7 8 0.1898 0.3747 0.0105 1
Al Al8 8 0.2435 0.4976 0.2559 1
Al Al9 4 0.0000 0.0000 0.2287 1
Al Al10 4 0.0000 0.0000 0.7435 1
Mo Mo11 8 0.1362 0.2602 0.5011 1
O O12 8 0.0168 0.1119 0.1346 1
O O13 8 0.0324 0.4086 0.1425 1
O O14 8 0.0466 0.2600 0.9362 1
O O15 8 0.0471 0.0677 0.8349 1
O O16 8 0.0541 0.4649 0.8288 1
O O17 8 0.0892 0.1820 0.5856 1
O O18 8 0.1060 0.3637 0.4150 1
O O19 8 0.1218 0.1054 0.0526 1
O O20 8 0.1263 0.4149 0.0182 1
O O21 8 0.1699 0.1845 0.3719 1
O O22 8 0.1792 0.3074 0.6316 1
O O23 8 0.1947 0.0752 0.8268 1
O O24 8 0.2083 0.2494 0.9782 1
O O25 8 0.2093 0.3950 0.1874 1
O O26 8 0.2117 0.4518 0.8743 1
O O27 8 0.2204 0.0773 0.1445 1
] | 3.713 | 0.5995 |
MP | FeSnO3 | data_[Fe4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4614]
_cell_length_b [7.8687]
_cell_length_c [5.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeSnO3]
_chemical_formula_sum '[Fe4 Sn4 O12]'
_cell_volume [233.7515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0355 0.2500 0.9930 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1749 0.5667 0.8294 1
O O3 4 0.0843 0.7500 0.3758 1
] | 0.986 | 0.3123 |
MP | SrV2ZnO7 | data_[Sr4V8Zn4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5973]
_cell_length_b [6.7728]
_cell_length_c [13.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrV2ZnO7]
_chemical_formula_sum '[Sr4 V8 Zn4 O28]'
_cell_volume [621.1247]
_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 0.2312 0.1494 0.4763 1
V V1 4 0.2174 0.6562 0.4615 1
V V2 4 0.3060 0.5887 0.7204 1
Zn Zn3 4 0.2104 0.1078 0.7329 1
O O4 4 0.0177 0.6761 0.9200 1
O O5 4 0.1699 0.6976 0.1942 1
O O6 4 0.2025 0.0285 0.8710 1
O O7 4 0.2284 0.0891 0.2819 1
O O8 4 0.2525 0.5067 0.5802 1
O O9 4 0.4151 0.6960 0.9944 1
O O10 4 0.4411 0.1310 0.6994 1
] | 2.852 | 0.5363 |
MP | HfZnN2 | data_[Hf1Zn1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2652]
_cell_length_b [3.2652]
_cell_length_c [5.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HfZnN2]
_chemical_formula_sum '[Hf1 Zn1 N2]'
_cell_volume [49.1336]
_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
[
Hf Hf0 1 0.0000 0.0000 0.7924 1
Zn Zn1 1 0.3333 0.6667 0.3433 1
N N2 1 0.3333 0.6667 0.9765 1
N N3 1 0.6667 0.3333 0.5405 1
] | 2.318 | 0.4882 |
MP | CaUO4 | data_[Ca1U1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7184]
_cell_length_b [3.7184]
_cell_length_c [5.4807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaUO4]
_chemical_formula_sum '[Ca1 U1 O4]'
_cell_volume [75.7776]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
U U1 1 0.5000 0.5000 0.0000 1
O O2 4 0.0000 0.5000 0.2230 1
] | 0.893 | 0.2947 |
MP | LiFeOF2 | data_[Li8Fe8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.8140]
_cell_length_b [5.2925]
_cell_length_c [12.6112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFeOF2]
_chemical_formula_sum '[Li8 Fe8 O8 F16]'
_cell_volume [444.2015]
_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 2 0.0449 0.0970 0.2133 1
Li Li1 2 0.1722 0.0696 0.0032 1
Li Li2 2 0.3636 0.4247 0.5061 1
Li Li3 2 0.8475 0.4113 0.6955 1
Fe Fe4 2 0.2149 0.3913 0.6988 1
Fe Fe5 2 0.5566 0.0432 0.4194 1
Fe Fe6 2 0.6749 0.0730 0.1908 1
Fe Fe7 2 0.7662 0.3840 0.9330 1
O O8 2 0.2912 0.0897 0.7938 1
O O9 2 0.5838 0.2081 0.5658 1
O O10 2 0.6609 0.0776 0.8279 1
O O11 2 0.7362 0.2343 0.0616 1
F F12 2 0.0652 0.2862 0.0658 1
F F13 2 0.1485 0.4290 0.3027 1
F F14 2 0.2262 0.2761 0.5585 1
F F15 2 0.4114 0.2417 0.0763 1
F F16 2 0.4901 0.4201 0.3229 1
F F17 2 0.7906 0.4174 0.3057 1
F F18 2 0.9064 0.3021 0.5650 1
F F19 2 0.9598 0.0682 0.8052 1
] | 1.804 | 0.4326 |
MP | GdAlO3 | data_[Gd4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3711]
_cell_length_b [7.5106]
_cell_length_c [5.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdAlO3]
_chemical_formula_sum '[Gd4 Al4 O12]'
_cell_volume [213.1812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0436 0.2500 0.9899 1
Al Al1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2124 0.5410 0.2129 1
O O3 4 0.0174 0.7500 0.5772 1
] | 3.238 | 0.5664 |
MP | LuH2ClO2 | data_[Lu4H8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6262]
_cell_length_b [3.5042]
_cell_length_c [6.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuH2ClO2]
_chemical_formula_sum '[Lu4 H8 Cl4 O8]'
_cell_volume [274.6160]
_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 0.0511 0.2500 0.2494 1
H H1 4 0.1212 0.2500 0.6858 1
H H2 4 0.1547 0.7500 0.9541 1
Cl Cl3 4 0.2121 0.7500 0.3837 1
O O4 4 0.0481 0.2500 0.6293 1
O O5 4 0.0803 0.7500 0.0015 1
] | 4.811 | 0.6635 |
MP | Tm4Si2S3O7 | data_[Tm32Si16S24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [11.6243]
_cell_length_b [11.6243]
_cell_length_c [13.4871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Tm4Si2S3O7]
_chemical_formula_sum '[Tm32 Si16 S24 O56]'
_cell_volume [1822.4215]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 16 0.0000 0.2354 0.4658 1
Tm Tm1 16 0.1726 0.1726 0.0000 1
Si Si2 16 0.0000 0.1253 0.2202 1
S S3 16 0.1453 0.2500 0.6250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1250 0.1415 0.1658 1
O O7 16 0.0000 0.2344 0.2987 1
O O8 8 0.0000 0.0000 0.2752 1
] | 2.749 | 0.5276 |
MP | YCuTe2 | data_[Y2Cu2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9285]
_cell_length_b [4.3528]
_cell_length_c [7.5031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [YCuTe2]
_chemical_formula_sum '[Y2 Cu2 Te4]'
_cell_volume [226.2651]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Y Y1 1 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.3512 0.5000 0.8375 1
Te Te3 2 0.2612 0.5000 0.1749 1
Te Te4 2 0.2665 0.0000 0.6614 1
] | 0.147 | 0.0861 |
MP | Li4FeO3F | data_[Li16Fe4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.0404]
_cell_length_b [7.2921]
_cell_length_c [6.4134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li4FeO3F]
_chemical_formula_sum '[Li16 Fe4 O12 F4]'
_cell_volume [376.0236]
_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 0.1525 0.2675 0.2627 1
Li Li1 8 0.1645 0.0066 0.5025 1
Fe Fe2 4 0.0000 0.3536 0.7235 1
O O3 8 0.2069 0.4686 0.7503 1
O O4 4 0.0000 0.2011 0.4899 1
F F5 4 0.0000 0.2055 0.0059 1
] | 2.805 | 0.5324 |
MP | NaMn3O4 | data_[Na2Mn6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4410]
_cell_length_b [8.7550]
_cell_length_c [3.2027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaMn3O4]
_chemical_formula_sum '[Na2 Mn6 O8]'
_cell_volume [180.2297]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
O O3 4 0.0000 0.2708 0.0000 1
O O4 4 0.2242 0.5000 0.4485 1
] | 0.045 | 0.0347 |
MP | Li3Fe5O9 | data_[Li12Fe20O36]
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 [C2/c]
_cell_length_a [13.4472]
_cell_length_b [11.4346]
_cell_length_c [5.3616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Fe5O9]
_chemical_formula_sum '[Li12 Fe20 O36]'
_cell_volume [824.3487]
_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 0.2480 0.4249 0.7835 1
Li Li1 4 0.0000 0.4048 0.7500 1
Fe Fe2 8 0.1186 0.3367 0.2933 1
Fe Fe3 8 0.1422 0.1656 0.7890 1
Fe Fe4 4 0.0000 0.0680 0.2500 1
O O5 8 0.0779 0.0598 0.5777 1
O O6 8 0.1018 0.1868 0.1330 1
O O7 8 0.1360 0.3206 0.6500 1
O O8 8 0.2316 0.4113 0.1554 1
O O9 4 0.0000 0.4251 0.2500 1
] | 1.698 | 0.4196 |
MP | Cu(PtS2)2 | data_[Cu2Pt4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2795]
_cell_length_b [6.9946]
_cell_length_c [6.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cu(PtS2)2]
_chemical_formula_sum '[Cu2 Pt4 S8]'
_cell_volume [256.4899]
_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
[
Cu Cu0 2 0.3403 0.0000 0.6437 1
Pt Pt1 2 0.0000 0.2484 0.0000 1
Pt Pt2 1 0.0000 0.5000 0.5000 1
Pt Pt3 1 0.5000 0.5000 0.0000 1
S S4 4 0.2164 0.2685 0.7699 1
S S5 2 0.2525 0.0000 0.2454 1
S S6 2 0.2605 0.5000 0.2162 1
] | 0.14 | 0.0831 |
MP | AlH36C12S6(ClO2)3 | data_[Al3H108C36S18Cl9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [R-3]
_cell_length_a [10.5828]
_cell_length_b [10.5828]
_cell_length_c [22.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlH36C12S6(ClO2)3]
_chemical_formula_sum '[Al3 H108 C36 S18 Cl9 O18]'
_cell_volume [2179.1138]
_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
[
Al Al0 3 -0.0000 0.0000 0.5000 1
H H1 18 0.0192 0.1983 0.6743 1
H H2 18 0.0248 0.7858 0.1739 1
H H3 18 0.0261 0.4136 0.9731 1
H H4 18 0.0315 0.6040 0.4579 1
H H5 18 0.0323 0.1769 0.8959 1
H H6 18 0.0447 0.7725 0.0015 1
C C7 18 0.0049 0.2511 0.8722 1
C C8 18 0.0265 0.2875 0.6464 1
S S9 18 0.0548 0.4856 0.2421 1
Cl Cl10 6 0.0000 0.0000 0.2536 1
Cl Cl11 3 0.0000 0.0000 0.0000 1
O O12 18 0.0262 0.8650 0.4522 1
] | 3.811 | 0.6059 |
MP | Ti3Mn5O16 | data_[Ti6Mn10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1516]
_cell_length_b [5.8748]
_cell_length_c [8.8726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3Mn5O16]
_chemical_formula_sum '[Ti6 Mn10 O32]'
_cell_volume [529.1099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.4211 0.2508 0.2059 1
Ti Ti1 2 0.3393 0.5000 0.7047 1
Mn Mn2 4 0.0865 0.2521 0.7103 1
Mn Mn3 2 0.1672 0.5000 0.9830 1
Mn Mn4 2 0.1711 0.0000 0.2104 1
Mn Mn5 2 0.3320 0.0000 0.4850 1
O O6 4 0.0841 0.2574 0.1021 1
O O7 4 0.2365 0.2829 0.8431 1
O O8 4 0.2583 0.2124 0.3423 1
O O9 4 0.4135 0.2457 0.6029 1
O O10 2 0.0035 0.0000 0.3155 1
O O11 2 0.0050 0.0000 0.8173 1
O O12 2 0.0224 0.5000 0.8383 1
O O13 2 0.1631 0.5000 0.6003 1
O O14 2 0.1646 0.0000 0.6012 1
O O15 2 0.3268 0.5000 0.1041 1
O O16 2 0.3300 0.0000 0.0972 1
O O17 2 0.4747 0.0000 0.3454 1
] | 1.267 | 0.3596 |
MP | ReC2NCl4 | data_[Re4C8N4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7779]
_cell_length_b [10.2935]
_cell_length_c [13.8504]
_cell_angle_alpha [86.8872]
_cell_angle_beta [80.0320]
_cell_angle_gamma [73.2747]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReC2NCl4]
_chemical_formula_sum '[Re4 C8 N4 Cl16]'
_cell_volume [911.4658]
_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
[
Re Re0 2 0.1408 0.0229 0.0255 1
Re Re1 2 0.3186 0.5389 0.5118 1
C C2 2 0.2617 0.1240 0.6838 1
C C3 2 0.3096 0.4141 0.1835 1
C C4 2 0.3430 0.5492 0.8817 1
C C5 2 0.3483 0.9665 0.3452 1
N N6 2 0.4577 0.0849 0.6727 1
N N7 2 0.4878 0.4288 0.1560 1
Cl Cl8 2 0.0147 0.8591 0.8345 1
Cl Cl9 2 0.1430 0.2225 0.9466 1
Cl Cl10 2 0.2295 0.4593 0.6664 1
Cl Cl11 2 0.2390 0.3593 0.4524 1
Cl Cl12 2 0.2527 0.8356 0.1198 1
Cl Cl13 2 0.2536 0.7471 0.5799 1
Cl Cl14 2 0.2648 0.6473 0.3664 1
Cl Cl15 2 0.4119 0.9192 0.9037 1
] | 0.002 | 0.0029 |
MP | Cs2KInF6 | data_[Cs8K4In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.4527]
_cell_length_b [9.4527]
_cell_length_c [9.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KInF6]
_chemical_formula_sum '[Cs8 K4 In4 F24]'
_cell_volume [844.6300]
_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
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2240 1
] | 5.463 | 0.6954 |
MP | CaAl2Si3H6O13 | data_[Ca4Al8Si12H24O52]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.5739]
_cell_length_b [19.1795]
_cell_length_c [9.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl2Si3H6O13]
_chemical_formula_sum '[Ca4 Al8 Si12 H24 O52]'
_cell_volume [1179.4503]
_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 0.2648 0.1069 0.5521 1
Al Al1 4 0.0390 0.2885 0.6001 1
Al Al2 4 0.4510 0.0336 0.9334 1
Si Si3 4 0.1650 0.1677 0.8313 1
Si Si4 4 0.3448 0.0816 0.1992 1
Si Si5 4 0.3724 0.3791 0.4974 1
H H6 4 0.1058 0.1906 0.2756 1
H H7 4 0.1366 0.3009 0.0453 1
H H8 4 0.2010 0.2442 0.4077 1
H H9 4 0.2231 0.3423 0.1912 1
H H10 4 0.2918 0.3964 0.8746 1
H H11 4 0.3409 0.4707 0.9491 1
O O12 4 0.0188 0.3556 0.7162 1
O O13 4 0.0914 0.3305 0.1111 1
O O14 4 0.0947 0.1112 0.1336 1
O O15 4 0.1033 0.2052 0.6759 1
O O16 4 0.1734 0.1947 0.3788 1
O O17 4 0.2282 0.4503 0.4691 1
O O18 4 0.2402 0.3128 0.5267 1
O O19 4 0.2870 0.2185 0.9638 1
O O20 4 0.3072 0.0996 0.8156 1
O O21 4 0.3755 0.0210 0.0889 1
O O22 4 0.3758 0.0489 0.3566 1
O O23 4 0.4060 0.4247 0.9408 1
O O24 4 0.4379 0.3611 0.3529 1
] | 5.116 | 0.6789 |
MP | Si6BiO14 | data_[Si48Bi8O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5906]
_cell_length_b [15.5206]
_cell_length_c [19.8682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Si6BiO14]
_chemical_formula_sum '[Si48 Bi8 O112]'
_cell_volume [2340.6761]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1434 0.1201 0.1485 1
Si Si1 16 0.2461 0.0743 0.3535 1
Si Si2 8 0.1742 0.6293 0.5000 1
Si Si3 8 0.2387 0.6707 0.0000 1
Bi Bi4 8 0.0000 0.2885 0.2500 1
O O5 16 0.0672 0.1281 0.3323 1
O O6 16 0.0784 0.3835 0.1787 1
O O7 16 0.1635 0.8636 0.4322 1
O O8 16 0.2176 0.0258 0.1693 1
O O9 16 0.2282 0.8026 0.3039 1
O O10 16 0.2397 0.4251 0.0647 1
O O11 8 0.0384 0.3638 0.5000 1
O O12 8 0.2376 0.2248 0.5000 1
] | 0.005 | 0.0061 |
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