Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | BaZn2As3HO11 | data_[Ba4Zn8As12H4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0454]
_cell_length_b [8.3556]
_cell_length_c [10.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaZn2As3HO11]
_chemical_formula_sum '[Ba4 Zn8 As12 H4 O44]'
_cell_volume [1010.5559]
_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 0.2150 0.0324 0.9987 1
Zn Zn1 4 0.2872 0.6804 0.2001 1
Zn Zn2 4 0.4537 0.1856 0.4953 1
As As3 4 0.0052 0.1446 0.2866 1
As As4 4 0.2268 0.5278 0.8980 1
As As5 4 0.4947 0.5122 0.7026 1
H H6 4 0.0182 0.2353 0.9989 1
O O7 4 0.0078 0.1952 0.9045 1
O O8 4 0.0758 0.5073 0.8878 1
O O9 4 0.0796 0.1927 0.1603 1
O O10 4 0.1285 0.5892 0.2561 1
O O11 4 0.2472 0.6830 0.0068 1
O O12 4 0.2516 0.5931 0.7431 1
O O13 4 0.2806 0.1533 0.4468 1
O O14 4 0.3649 0.5217 0.3136 1
O O15 4 0.4139 0.1343 0.1222 1
O O16 4 0.4564 0.6944 0.6315 1
O O17 4 0.4761 0.5231 0.8713 1
] | 2.589 | 0.011 | 0.5137 | 0.0164 |
MP | Ca(BS2)2 | data_[Ca12B24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.2494]
_cell_length_b [11.2494]
_cell_length_c [11.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ca(BS2)2]
_chemical_formula_sum '[Ca12 B24 S48]'
_cell_volume [1423.6193]
_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
[
Ca Ca0 8 0.1264 0.6264 0.8736 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
B B2 24 0.1294 0.1934 0.3540 1
S S3 24 0.0204 0.0849 0.2773 1
S S4 24 0.1283 0.1491 0.7881 1
] | 3.079 | 0.043 | 0.5544 | 0.0483 |
MP | RbMoIO6 | data_[Rb4Mo4I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.8469]
_cell_length_b [10.4651]
_cell_length_c [7.4992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbMoIO6]
_chemical_formula_sum '[Rb4 Mo4 I4 O24]'
_cell_volume [615.8192]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0185 0.6184 0.8630 1
Mo Mo1 4 0.0078 0.9713 0.0945 1
I I2 4 0.2214 0.2409 0.9309 1
O O3 4 0.0623 0.0194 0.8385 1
O O4 4 0.0719 0.6571 0.4223 1
O O5 4 0.1316 0.1513 0.5319 1
O O6 4 0.1371 0.1595 0.1336 1
O O7 4 0.2015 0.8909 0.1302 1
O O8 4 0.2212 0.8898 0.5476 1
] | 2.608 | 0.0 | 0.5153 | 0.0 |
MP | Cs2CeO3 | data_[Cs16Ce8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.9082]
_cell_length_b [13.2987]
_cell_length_c [14.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CeO3]
_chemical_formula_sum '[Cs16 Ce8 O24]'
_cell_volume [1346.8894]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1242 0.4185 1
Cs Cs1 4 0.0000 0.1980 0.8625 1
Cs Cs2 4 0.0000 0.3059 0.1330 1
Cs Cs3 4 0.0000 0.3795 0.5807 1
Ce Ce4 4 0.0000 0.0123 0.6606 1
Ce Ce5 4 0.0000 0.4896 0.3406 1
O O6 8 0.2494 0.5238 0.2515 1
O O7 4 0.0000 0.0913 0.0569 1
O O8 4 0.0000 0.1599 0.6321 1
O O9 4 0.0000 0.3393 0.3674 1
O O10 4 0.0000 0.4073 0.9444 1
] | 1.818 | 0.065 | 0.4343 | 0.0667 |
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 | 0.106 | 0.4326 | 0.0971 |
MP | Cs2Zn3S4 | data_[Cs8Zn12S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.9212]
_cell_length_b [11.5149]
_cell_length_c [14.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2Zn3S4]
_chemical_formula_sum '[Cs8 Zn12 S16]'
_cell_volume [963.0733]
_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 0.2343 0.1209 0.0000 1
Zn Zn1 8 0.0000 0.2255 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
S S3 16 0.2185 0.3657 0.1580 1
] | 2.694 | 0.0 | 0.5229 | 0.0 |
MP | PtC8(SF3)4 | data_[Pt2C16S8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9547]
_cell_length_b [15.5354]
_cell_length_c [10.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PtC8(SF3)4]
_chemical_formula_sum '[Pt2 C16 S8 F24]'
_cell_volume [788.2353]
_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
[
Pt Pt0 2 0.5000 0.0000 0.0000 1
C C1 4 0.0396 0.5786 0.2686 1
C C2 4 0.0830 0.7442 0.2899 1
C C3 4 0.1644 0.6521 0.3324 1
C C4 4 0.1925 0.0788 0.3546 1
S S5 4 0.1504 0.0212 0.8232 1
S S6 4 0.4261 0.6431 0.4678 1
F F7 4 0.0526 0.7453 0.6584 1
F F8 4 0.0922 0.0924 0.4634 1
F F9 4 0.1602 0.2321 0.6798 1
F F10 4 0.2778 0.6982 0.8490 1
F F11 4 0.3285 0.0021 0.3704 1
F F12 4 0.3867 0.1405 0.3515 1
] | 1.047 | 0.136 | 0.3233 | 0.1172 |
MP | LiZnInF6 | data_[Li3Zn3In3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.1001]
_cell_length_b [9.1001]
_cell_length_c [4.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiZnInF6]
_chemical_formula_sum '[Li3 Zn3 In3 F18]'
_cell_volume [336.6775]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.6942 0.5000 1
Zn Zn1 3 0.0000 0.3548 0.0000 1
In In2 2 0.3333 0.6667 0.4946 1
In In3 1 0.0000 0.0000 0.0000 1
F F4 6 0.1049 0.2288 0.2331 1
F F5 6 0.1071 0.5657 0.2540 1
F F6 6 0.2130 0.4409 0.7356 1
] | 4.052 | 0.019 | 0.6209 | 0.0254 |
MP | SiO2 | data_[Si12O24]
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 [P6_422]
_cell_length_a [6.8662]
_cell_length_b [6.8662]
_cell_length_c [13.5881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [554.7873]
_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
[
Si Si0 12 0.1773 0.4050 0.6178 1
O O1 6 0.0000 0.1835 0.3333 1
O O2 6 0.0000 0.5000 0.0296 1
O O3 6 0.1877 0.8123 0.1667 1
O O4 6 0.2126 0.6063 0.3333 1
] | 3.56 | 0.281 | 0.5893 | 0.1993 |
MP | La2C3O17 | data_[La8C12O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [8.6039]
_cell_length_b [9.8108]
_cell_length_c [17.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [La2C3O17]
_chemical_formula_sum '[La8 C12 O68]'
_cell_volume [1510.1390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2500 0.2500 0.2641 1
La La1 4 0.2500 0.7500 0.3021 1
C C2 8 0.0479 0.0023 0.2766 1
C C3 4 0.2500 0.7500 0.1223 1
O O4 8 0.0159 0.6160 0.2439 1
O O5 8 0.0230 0.1121 0.7135 1
O O6 8 0.1443 0.6808 0.4250 1
O O7 8 0.1522 0.0618 0.5375 1
O O8 8 0.1601 0.6597 0.6251 1
O O9 8 0.1729 0.2391 0.8913 1
O O10 8 0.1985 0.0021 0.2875 1
O O11 8 0.2339 0.1017 0.0733 1
O O12 4 0.2500 0.7500 0.4678 1
] | 0.431 | 0.404 | 0.1858 | 0.2565 |
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 | 0.808 | 0.0029 | 0.4004 |
MP | K2SnO2 | data_[K8Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3087]
_cell_length_b [7.5778]
_cell_length_c [9.9983]
_cell_angle_alpha [85.7539]
_cell_angle_beta [70.4114]
_cell_angle_gamma [61.3598]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2SnO2]
_chemical_formula_sum '[K8 Sn4 O8]'
_cell_volume [455.3432]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0629 0.4534 0.1726 1
K K1 2 0.0726 0.9326 0.1834 1
K K2 2 0.2415 0.2604 0.4923 1
K K3 2 0.3945 0.5723 0.8592 1
Sn Sn4 2 0.3050 0.7045 0.4744 1
Sn Sn5 2 0.3983 0.0561 0.8748 1
O O6 2 0.0676 0.2146 0.9795 1
O O7 2 0.1954 0.6013 0.3522 1
O O8 2 0.3423 0.4852 0.6252 1
O O9 2 0.4961 0.8097 0.0073 1
] | 1.602 | 0.0 | 0.4073 | 0.0 |
MP | Cs2NaAs7 | data_[Cs8Na4As28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0838]
_cell_length_b [11.2643]
_cell_length_c [10.3713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2NaAs7]
_chemical_formula_sum '[Cs8 Na4 As28]'
_cell_volume [1411.6945]
_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 0.0132 0.6966 0.4590 1
Cs Cs1 4 0.2668 0.0021 0.3564 1
Na Na2 4 0.4601 0.1909 0.9458 1
As As3 4 0.0968 0.5006 0.1760 1
As As4 4 0.2102 0.1504 0.7837 1
As As5 4 0.2215 0.6649 0.1853 1
As As6 4 0.2558 0.0445 0.9849 1
As As7 4 0.3291 0.6352 0.3969 1
As As8 4 0.3871 0.1351 0.6686 1
As As9 4 0.4149 0.5752 0.1845 1
] | 1.437 | 0.0 | 0.3848 | 0.0 |
MP | Ba2H14C4O15 | data_[Ba8H56C16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5121]
_cell_length_b [7.8530]
_cell_length_c [15.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2H14C4O15]
_chemical_formula_sum '[Ba8 H56 C16 O60]'
_cell_volume [1467.3196]
_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 0.1820 0.5598 0.2810 1
H H1 8 0.0112 0.1153 0.8043 1
H H2 8 0.0215 0.5936 0.4142 1
H H3 8 0.0294 0.6025 0.9038 1
H H4 8 0.0629 0.1686 0.1870 1
H H5 8 0.1198 0.1491 0.2992 1
H H6 8 0.1417 0.3295 0.0763 1
H H7 8 0.2426 0.4213 0.0715 1
C C8 8 0.0879 0.1857 0.5466 1
C C9 8 0.1272 0.0862 0.4769 1
O O10 8 0.0019 0.7266 0.0078 1
O O11 8 0.0279 0.4959 0.8690 1
O O12 8 0.0694 0.9019 0.8864 1
O O13 8 0.1314 0.1952 0.2426 1
O O14 8 0.1451 0.1759 0.6361 1
O O15 8 0.2138 0.3719 0.1177 1
O O16 8 0.2143 0.9963 0.0141 1
O O17 4 0.0000 0.1928 0.7500 1
] | 3.554 | 0.044 | 0.5889 | 0.0492 |
MP | P2H12Rh(CO)4 | data_[P16H96Rh8C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3657]
_cell_length_b [11.8390]
_cell_length_c [9.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H12Rh(CO)4]
_chemical_formula_sum '[P16 H96 Rh8 C32 O32]'
_cell_volume [2101.1315]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1556 0.1066 0.3219 1
P P1 4 0.0000 0.1377 0.7500 1
P P2 4 0.0000 0.3454 0.2500 1
H H3 8 0.0475 0.4986 0.8976 1
H H4 8 0.0607 0.2883 0.6505 1
H H5 8 0.0923 0.2759 0.8342 1
H H6 8 0.0975 0.4847 0.2571 1
H H7 8 0.1128 0.3886 0.4009 1
H H8 8 0.1228 0.1779 0.7140 1
H H9 8 0.1801 0.0656 0.9505 1
H H10 8 0.1864 0.2845 0.2295 1
H H11 8 0.2431 0.3184 0.7762 1
H H12 8 0.2465 0.0434 0.8362 1
H H13 8 0.2474 0.4655 0.5058 1
H H14 8 0.2492 0.2491 0.6170 1
Rh Rh15 8 0.0059 0.1058 0.1256 1
C C16 8 0.0715 0.4393 0.3343 1
C C17 8 0.0768 0.2293 0.7368 1
C C18 8 0.2145 0.0032 0.9082 1
C C19 8 0.2185 0.2170 0.2876 1
O O20 8 0.0198 0.0666 0.8845 1
O O21 8 0.0326 0.2774 0.1394 1
O O22 8 0.1055 0.1536 0.4210 1
O O23 8 0.1161 0.0599 0.1822 1
] | 1.196 | 0.14 | 0.3484 | 0.1198 |
MP | Co3(P2O7)2 | data_[Co6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.3869]
_cell_length_b [8.4180]
_cell_length_c [10.0205]
_cell_angle_alpha [107.9058]
_cell_angle_beta [91.5284]
_cell_angle_gamma [92.1715]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3(P2O7)2]
_chemical_formula_sum '[Co6 P8 O28]'
_cell_volume [511.8647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.2853 0.8972 0.6208 1
Co Co1 2 0.3479 0.8789 0.0628 1
Co Co2 1 0.0000 0.5000 0.5000 1
Co Co3 1 0.5000 0.5000 0.0000 1
P P4 2 0.1616 0.2030 0.0103 1
P P5 2 0.1816 0.1844 0.3088 1
P P6 2 0.2727 0.5518 0.7233 1
P P7 2 0.4777 0.7489 0.3178 1
O O8 2 0.0068 0.0842 0.3537 1
O O9 2 0.0383 0.8498 0.0768 1
O O10 2 0.0583 0.4560 0.6758 1
O O11 2 0.0954 0.2171 0.1674 1
O O12 2 0.2167 0.3581 0.4172 1
O O13 2 0.2526 0.3764 0.0137 1
O O14 2 0.2812 0.6769 0.6396 1
O O15 2 0.3048 0.8095 0.4192 1
O O16 2 0.3280 0.6258 0.8803 1
O O17 2 0.3325 0.1244 0.6508 1
O O18 2 0.3346 0.0738 0.9702 1
O O19 2 0.3822 0.0889 0.2749 1
O O20 2 0.4067 0.7041 0.1619 1
O O21 2 0.4519 0.4220 0.6623 1
] | 0.336 | 0.112 | 0.1567 | 0.1012 |
MP | LiNi2P3O10 | data_[Li2Ni4P6O20]
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/m]
_cell_length_a [4.6322]
_cell_length_b [8.4707]
_cell_length_c [9.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiNi2P3O10]
_chemical_formula_sum '[Li2 Ni4 P6 O20]'
_cell_volume [349.7530]
_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
Ni Ni1 4 0.0363 0.5693 0.3362 1
P P2 2 0.3293 0.7500 0.8212 1
P P3 2 0.3980 0.2500 0.4652 1
P P4 2 0.4622 0.7500 0.1460 1
O O5 4 0.1575 0.5981 0.8121 1
O O6 4 0.2279 0.0976 0.4858 1
O O7 4 0.2884 0.5988 0.1603 1
O O8 2 0.2328 0.2500 0.7610 1
O O9 2 0.2951 0.7500 0.4448 1
O O10 2 0.4351 0.2500 0.2898 1
O O11 2 0.4486 0.2500 0.0246 1
] | 4.016 | 0.0 | 0.6187 | 0.0 |
MP | AlInI4 | data_[Al4In4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4460]
_cell_length_b [12.0043]
_cell_length_c [12.5096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlInI4]
_chemical_formula_sum '[Al4 In4 I16]'
_cell_volume [1112.5883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.2251 0.2500 0.4456 1
Al Al1 2 0.4326 0.2500 0.9754 1
In In2 4 0.4086 0.0179 0.7093 1
I I3 4 0.1230 0.0734 0.3423 1
I I4 4 0.2351 0.0757 0.9514 1
I I5 2 0.1051 0.2500 0.6327 1
I I6 2 0.3469 0.7500 0.1720 1
I I7 2 0.3810 0.7500 0.8401 1
I I8 2 0.4294 0.7500 0.5138 1
] | 3.086 | 0.0 | 0.5549 | 0.0 |
MP | Sr3LaMnCrO8 | data_[Sr6La2Mn2Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.4808]
_cell_length_b [5.4943]
_cell_length_c [12.5631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr3LaMnCrO8]
_chemical_formula_sum '[Sr6 La2 Mn2 Cr2 O16]'
_cell_volume [378.3179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.8554 1
Sr Sr1 2 0.5000 0.0000 0.3579 1
Sr Sr2 2 0.5000 0.0000 0.6442 1
La La3 2 0.0000 0.0000 0.1411 1
Mn Mn4 2 0.5000 0.0000 0.9983 1
Cr Cr5 2 0.0000 0.0000 0.4981 1
O O6 8 0.2519 0.2415 0.0026 1
O O7 2 0.0000 0.0000 0.3296 1
O O8 2 0.0000 0.0000 0.6610 1
O O9 2 0.5000 0.0000 0.1602 1
O O10 2 0.5000 0.0000 0.8436 1
] | 1.221 | 0.03 | 0.3524 | 0.0364 |
MP | Si4H36C13 | data_[Si16H144C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.2298]
_cell_length_b [13.2298]
_cell_length_c [13.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Si4H36C13]
_chemical_formula_sum '[Si16 H144 C52]'
_cell_volume [2315.5876]
_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 12 0.0021 0.4421 0.3690 1
Si Si1 4 0.0883 0.4117 0.5883 1
H H2 12 0.0026 0.8023 0.4544 1
H H3 12 0.0072 0.7471 0.9275 1
H H4 12 0.0118 0.6006 0.2605 1
H H5 12 0.0147 0.9051 0.7508 1
H H6 12 0.0484 0.6742 0.6891 1
H H7 12 0.0632 0.7647 0.1023 1
H H8 12 0.0684 0.2126 0.1158 1
H H9 12 0.0852 0.8091 0.2271 1
H H10 12 0.1152 0.3811 0.7706 1
H H11 12 0.1203 0.3692 0.2450 1
H H12 12 0.1274 0.1654 0.8482 1
H H13 12 0.1329 0.8442 0.8284 1
C C14 12 0.0373 0.2293 0.0409 1
C C15 12 0.0619 0.4288 0.7281 1
C C16 12 0.0867 0.8307 0.1467 1
C C17 12 0.1061 0.6760 0.6294 1
C C18 4 0.0042 0.4958 0.5042 1
] | 5.025 | 0.041 | 0.6744 | 0.0465 |
MP | BaU2O7 | data_[Ba4U8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.2031]
_cell_length_b [7.2031]
_cell_length_c [12.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [BaU2O7]
_chemical_formula_sum '[Ba4 U8 O28]'
_cell_volume [635.5816]
_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 0.0000 0.0000 1
U U1 8 0.0000 0.2500 0.6250 1
O O2 16 0.2364 0.2500 0.1250 1
O O3 8 0.0000 0.0000 0.2821 1
O O4 4 0.0000 0.0000 0.5000 1
] | 1.723 | 0.007 | 0.4227 | 0.0115 |
MP | VCuO3 | data_[V6Cu6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0003]
_cell_length_b [5.0003]
_cell_length_c [14.2615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [VCuO3]
_chemical_formula_sum '[V6 Cu6 O18]'
_cell_volume [308.8050]
_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 6 0.0000 0.0000 0.3528 1
Cu Cu1 6 0.0000 0.0000 0.1404 1
O O2 18 0.0097 0.6395 0.9239 1
] | 0.659 | 0.094 | 0.2449 | 0.0886 |
MP | Ba4Ta2O9 | data_[Ba16Ta8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5713]
_cell_length_b [6.0899]
_cell_length_c [18.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba4Ta2O9]
_chemical_formula_sum '[Ba16 Ta8 O36]'
_cell_volume [1010.0027]
_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 0.0898 0.0091 0.4092 1
Ba Ba1 4 0.2402 0.0066 0.2422 1
Ba Ba2 4 0.4471 0.0126 0.1032 1
Ba Ba3 2 0.0000 0.0000 0.0000 1
Ba Ba4 2 0.5000 0.0000 0.5000 1
Ta Ta5 4 0.1613 0.5100 0.3294 1
Ta Ta6 4 0.3337 0.5063 0.1696 1
O O7 4 0.0124 0.2418 0.2677 1
O O8 4 0.0662 0.5776 0.3896 1
O O9 4 0.1568 0.6908 0.1076 1
O O10 4 0.2298 0.2445 0.1053 1
O O11 4 0.2581 0.0410 0.7556 1
O O12 4 0.2942 0.7349 0.8757 1
O O13 4 0.3105 0.1788 0.9201 1
O O14 4 0.4032 0.5735 0.0967 1
O O15 4 0.4778 0.7268 0.7493 1
] | 3.464 | 0.042 | 0.5827 | 0.0474 |
MP | OsC | data_[Os4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.4660]
_cell_length_b [4.4660]
_cell_length_c [4.4660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [OsC]
_chemical_formula_sum '[Os4 C4]'
_cell_volume [89.0729]
_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
[
Os Os0 4 0.1798 0.6798 0.8202 1
C C1 4 0.0571 0.0571 0.0571 1
] | 0.299 | 0.777 | 0.1444 | 0.3911 |
MP | BaAg2SnSe4 | data_[Ba2Ag4Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [7.1991]
_cell_length_b [7.6207]
_cell_length_c [8.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [BaAg2SnSe4]
_chemical_formula_sum '[Ba2 Ag4 Sn2 Se8]'
_cell_volume [470.8272]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.0000 0.5000 0.1904 1
Sn Sn2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.2055 0.1954 0.3261 1
] | 0.065 | 0.0 | 0.0462 | 0.0 |
MP | CdRe2H26C6S6(N4O3)3 | data_[Cd4Re8H104C24S24N48O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8350]
_cell_length_b [14.5547]
_cell_length_c [15.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdRe2H26C6S6(N4O3)3]
_chemical_formula_sum '[Cd4 Re8 H104 C24 S24 N48 O36]'
_cell_volume [3224.0361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2500 0.2500 0.5000 1
Re Re1 8 0.1690 0.1678 0.8596 1
H H2 8 0.0039 0.1184 0.5529 1
H H3 8 0.0131 0.3880 0.9014 1
H H4 8 0.0510 0.3315 0.3687 1
H H5 8 0.0538 0.3413 0.7753 1
H H6 8 0.0620 0.0921 0.1967 1
H H7 8 0.0640 0.3486 0.1490 1
H H8 8 0.0962 0.0863 0.0991 1
H H9 8 0.1003 0.3828 0.0169 1
H H10 8 0.1193 0.1368 0.5750 1
H H11 8 0.2015 0.4672 0.4725 1
H H12 8 0.2100 0.4133 0.7735 1
H H13 8 0.2103 0.4879 0.2082 1
H H14 8 0.2149 0.4251 0.9263 1
C C15 8 0.0304 0.3594 0.4907 1
C C16 8 0.0391 0.1148 0.4349 1
C C17 8 0.2068 0.4642 0.3397 1
S S18 8 0.1222 0.1296 0.3893 1
S S19 8 0.1437 0.3537 0.5662 1
S S20 8 0.1957 0.3472 0.3242 1
N N21 8 0.0031 0.3449 0.3966 1
N N22 8 0.0322 0.3804 0.9734 1
N N23 8 0.0466 0.0963 0.1252 1
N N24 8 0.0560 0.1186 0.5283 1
N N25 8 0.2073 0.4946 0.9185 1
N N26 8 0.2159 0.4829 0.7712 1
O O27 8 0.1004 0.1256 0.7476 1
O O28 8 0.1183 0.1430 0.9417 1
O O29 8 0.1783 0.2884 0.8515 1
O O30 8 0.2227 0.3853 0.1018 1
O O31 4 0.0000 0.3814 0.7500 1
] | 2.526 | 0.084 | 0.5079 | 0.0813 |
MP | Na2Li3Ti3Al(PO4)6 | data_[Na6Li9Ti9Al3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7245]
_cell_length_b [8.7245]
_cell_length_c [21.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2Li3Ti3Al(PO4)6]
_chemical_formula_sum '[Na6 Li9 Ti9 Al3 P18 O72]'
_cell_volume [1425.1222]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5037 1
Na Na1 3 0.0000 0.0000 0.9953 1
Li Li2 9 0.0071 0.5994 0.7517 1
Ti Ti3 3 0.0000 0.0000 0.3507 1
Ti Ti4 3 0.0000 0.0000 0.6419 1
Ti Ti5 3 0.0000 0.0000 0.8571 1
Al Al6 3 0.0000 0.0000 0.1502 1
P P7 9 0.0015 0.7099 0.2483 1
P P8 9 0.0081 0.2926 0.7506 1
O O9 9 0.0128 0.1905 0.4146 1
O O10 9 0.0161 0.8207 0.1903 1
O O11 9 0.0231 0.8315 0.9129 1
O O12 9 0.0338 0.2086 0.6923 1
O O13 9 0.1422 0.6827 0.9766 1
O O14 9 0.1537 0.4685 0.4745 1
O O15 9 0.1695 0.6948 0.2497 1
O O16 9 0.1747 0.4830 0.7554 1
] | 0.07 | 0.066 | 0.0489 | 0.0675 |
MP | KNbPCO7 | data_[K2Nb2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6085]
_cell_length_b [6.5249]
_cell_length_c [10.0931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KNbPCO7]
_chemical_formula_sum '[K2 Nb2 P2 C2 O14]'
_cell_volume [369.2417]
_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 0.2534 0.5608 0.7670 1
Nb Nb1 2 0.2212 0.7220 0.3370 1
P P2 2 0.2801 0.2297 0.4440 1
C C3 2 0.2777 0.7650 0.0894 1
O O4 2 0.0653 0.7583 0.1509 1
O O5 2 0.1099 0.2375 0.5603 1
O O6 2 0.2297 0.4208 0.3516 1
O O7 2 0.2323 0.0407 0.3534 1
O O8 2 0.3047 0.7862 0.9708 1
O O9 2 0.4553 0.7475 0.1820 1
O O10 2 0.4558 0.7336 0.5118 1
] | 0.435 | 0.126 | 0.1869 | 0.1107 |
MP | LuFeO3 | data_[Lu4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5814]
_cell_length_b [7.6658]
_cell_length_c [5.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuFeO3]
_chemical_formula_sum '[Lu4 Fe4 O12]'
_cell_volume [224.2434]
_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 0.0716 0.2500 0.9779 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1915 0.5659 0.1880 1
O O3 4 0.0525 0.7500 0.6296 1
] | 1.608 | 0.036 | 0.4081 | 0.042 |
MP | KLa(WO4)2 | data_[K2La2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.5477]
_cell_length_b [5.5477]
_cell_length_c [12.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [KLa(WO4)2]
_chemical_formula_sum '[K2 La2 W4 O16]'
_cell_volume [372.2123]
_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 0.5000 0.2500 1
La La1 2 0.0000 0.0000 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
W W3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1233 0.7387 0.6624 1
O O5 8 0.1530 0.2365 0.0780 1
] | 4.186 | 0.061 | 0.6289 | 0.0635 |
MP | Na2RhS2O11 | data_[Na8Rh4S8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Rh 2.2800 1.3500 0.7450
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 [10.1781]
_cell_length_b [7.5868]
_cell_length_c [14.5732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2RhS2O11]
_chemical_formula_sum '[Na8 Rh4 S8 O44]'
_cell_volume [966.1140]
_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 0.2474 0.0237 0.5183 1
Na Na1 4 0.3405 0.1419 0.8186 1
Rh Rh2 4 0.0360 0.0975 0.0851 1
S S3 4 0.1104 0.6954 0.1328 1
S S4 4 0.2969 0.0645 0.0285 1
O O5 4 0.0272 0.1314 0.3722 1
O O6 4 0.0877 0.7020 0.0189 1
O O7 4 0.0886 0.2377 0.2040 1
O O8 4 0.1512 0.6180 0.6776 1
O O9 4 0.1639 0.5135 0.4261 1
O O10 4 0.2306 0.1765 0.0843 1
O O11 4 0.2464 0.5854 0.1942 1
O O12 4 0.3688 0.5866 0.8954 1
O O13 4 0.3720 0.1918 0.9942 1
O O14 4 0.3973 0.5724 0.5999 1
O O15 4 0.4401 0.0059 0.3659 1
] | 0.081 | 0.438 | 0.0548 | 0.2708 |
MP | CsBi3Se5 | data_[Cs4Bi12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [23.2258]
_cell_length_b [4.2201]
_cell_length_c [12.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsBi3Se5]
_chemical_formula_sum '[Cs4 Bi12 Se20]'
_cell_volume [1233.1535]
_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 0.2125 0.7500 0.4896 1
Bi Bi1 4 0.0239 0.7500 0.3636 1
Bi Bi2 4 0.0727 0.2500 0.0924 1
Bi Bi3 4 0.1212 0.7500 0.8041 1
Se Se4 4 0.0192 0.2500 0.8605 1
Se Se5 4 0.0613 0.7500 0.5854 1
Se Se6 4 0.1092 0.2500 0.3053 1
Se Se7 4 0.1521 0.7500 0.0263 1
Se Se8 4 0.1961 0.2500 0.7499 1
] | 1.462 | 0.0 | 0.3884 | 0.0 |
MP | Li2Mn(PO4)2 | data_[Li8Mn4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8493]
_cell_length_b [16.9098]
_cell_length_c [6.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mn(PO4)2]
_chemical_formula_sum '[Li8 Mn4 P8 O32]'
_cell_volume [568.0078]
_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 0.0304 0.9458 0.9336 1
Li Li1 2 0.0605 0.1127 0.7046 1
Li Li2 2 0.4520 0.6925 0.1130 1
Li Li3 2 0.4852 0.8849 0.7075 1
Mn Mn4 2 0.0594 0.1292 0.2493 1
Mn Mn5 2 0.4478 0.8684 0.2636 1
P P6 2 0.0184 0.4629 0.5339 1
P P7 2 0.0930 0.2882 0.9739 1
P P8 2 0.4053 0.7126 0.5274 1
P P9 2 0.4850 0.5384 0.9538 1
O O10 2 0.0111 0.5558 0.5471 1
O O11 2 0.1143 0.9257 0.2936 1
O O12 2 0.1207 0.9422 0.6637 1
O O13 2 0.1345 0.1987 0.0285 1
O O14 2 0.1641 0.5557 0.9335 1
O O15 2 0.1908 0.3462 0.1296 1
O O16 2 0.2272 0.7983 0.0856 1
O O17 2 0.2555 0.2963 0.7905 1
O O18 2 0.2604 0.6953 0.7134 1
O O19 2 0.2757 0.1941 0.4320 1
O O20 2 0.2786 0.6709 0.3483 1
O O21 2 0.3300 0.4357 0.5555 1
O O22 2 0.3853 0.0744 0.8600 1
O O23 2 0.3876 0.0706 0.2252 1
O O24 2 0.3916 0.8050 0.4964 1
O O25 2 0.4712 0.9457 0.0403 1
] | 0.656 | 0.04 | 0.2442 | 0.0456 |
MP | PH4N3 | data_[P12H48N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8354]
_cell_length_b [6.1720]
_cell_length_c [13.8145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH4N3]
_chemical_formula_sum '[P12 H48 N36]'
_cell_volume [916.0652]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1484 0.5012 0.8389 1
P P1 4 0.2397 0.1081 0.1599 1
P P2 4 0.3883 0.1762 0.3410 1
H H3 4 0.0028 0.7385 0.6600 1
H H4 4 0.0405 0.6781 0.3459 1
H H5 4 0.0439 0.1635 0.4522 1
H H6 4 0.1315 0.0741 0.6172 1
H H7 4 0.1969 0.6437 0.3603 1
H H8 4 0.2017 0.6253 0.5281 1
H H9 4 0.2337 0.1398 0.5359 1
H H10 4 0.3300 0.6956 0.6062 1
H H11 4 0.3742 0.0360 0.9461 1
H H12 4 0.4422 0.5680 0.0498 1
H H13 4 0.4484 0.0665 0.6572 1
H H14 4 0.4625 0.5268 0.3553 1
N N15 4 0.0281 0.1264 0.3792 1
N N16 4 0.1253 0.7439 0.3734 1
N N17 4 0.1290 0.0410 0.2224 1
N N18 4 0.1809 0.1935 0.5877 1
N N19 4 0.2740 0.5707 0.5773 1
N N20 4 0.2835 0.0600 0.3961 1
N N21 4 0.3732 0.1569 0.2239 1
N N22 4 0.3914 0.0649 0.8761 1
N N23 4 0.4693 0.5754 0.1234 1
] | 4.767 | 0.0 | 0.6612 | 0.0 |
MP | CeO2 | data_[Ce4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4675]
_cell_length_b [5.4675]
_cell_length_c [5.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeO2]
_chemical_formula_sum '[Ce4 O8]'
_cell_volume [163.4385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
] | 1.865 | 0.0 | 0.4398 | 0.0 |
MP | H8S(NO3)2 | data_[H32S4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9966]
_cell_length_b [7.4112]
_cell_length_c [10.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8S(NO3)2]
_chemical_formula_sum '[H32 S4 N8 O24]'
_cell_volume [598.9576]
_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 0.0151 0.6981 0.0979 1
H H1 4 0.0386 0.0764 0.6756 1
H H2 4 0.0825 0.0414 0.2395 1
H H3 4 0.1353 0.0026 0.8319 1
H H4 4 0.3430 0.6922 0.6252 1
H H5 4 0.3939 0.6803 0.9020 1
H H6 4 0.4200 0.5885 0.1367 1
H H7 4 0.4715 0.2369 0.9145 1
S S8 4 0.2729 0.1922 0.0864 1
N N9 4 0.0394 0.5276 0.2428 1
N N10 4 0.4067 0.7104 0.0853 1
O O11 4 0.0901 0.6905 0.1940 1
O O12 4 0.0982 0.2143 0.5559 1
O O13 4 0.2751 0.0405 0.1789 1
O O14 4 0.2983 0.1240 0.9603 1
O O15 4 0.3056 0.6774 0.9525 1
O O16 4 0.4164 0.1769 0.6490 1
] | 5.456 | 0.177 | 0.6951 | 0.1426 |
MP | LiMnH8(SO6)2 | data_[Li8Mn8H64S16O96]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [21.6184]
_cell_length_b [9.3170]
_cell_length_c [11.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMnH8(SO6)2]
_chemical_formula_sum '[Li8 Mn8 H64 S16 O96]'
_cell_volume [2084.6090]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1321 0.4342 0.4531 1
Li Li1 4 0.1362 0.8911 0.9608 1
Mn Mn2 4 0.2490 0.2470 0.7486 1
Mn Mn3 2 0.0000 0.2546 0.0000 1
Mn Mn4 2 0.0000 0.7515 0.5000 1
H H5 4 0.0118 0.0207 0.5789 1
H H6 4 0.0147 0.5221 0.0802 1
H H7 4 0.0195 0.9838 0.0818 1
H H8 4 0.0213 0.4811 0.5822 1
H H9 4 0.1287 0.1082 0.7198 1
H H10 4 0.1315 0.6099 0.2065 1
H H11 4 0.1322 0.8915 0.2236 1
H H12 4 0.1323 0.3894 0.7122 1
H H13 4 0.1353 0.7715 0.7114 1
H H14 4 0.1358 0.2235 0.2101 1
H H15 4 0.1368 0.2718 0.0766 1
H H16 4 0.1373 0.7511 0.5753 1
H H17 4 0.1929 0.0009 0.7897 1
H H18 4 0.1942 0.0011 0.2774 1
H H19 4 0.1964 0.4915 0.7795 1
H H20 4 0.1965 0.5120 0.2900 1
S S21 4 0.0145 0.2636 0.7170 1
S S22 4 0.0167 0.7597 0.2190 1
S S23 4 0.2380 0.2555 0.4601 1
S S24 4 0.2420 0.7399 0.9604 1
O O25 4 0.0270 0.2582 0.8542 1
O O26 4 0.0275 0.7538 0.3553 1
O O27 4 0.0421 0.1254 0.6924 1
O O28 4 0.0487 0.6260 0.1973 1
O O29 4 0.0549 0.8877 0.2050 1
O O30 4 0.0564 0.3850 0.7026 1
O O31 4 0.0566 0.7717 0.8720 1
O O32 4 0.0588 0.2865 0.3713 1
O O33 4 0.1071 0.2612 0.1215 1
O O34 4 0.1083 0.7371 0.6210 1
O O35 4 0.1769 0.0880 0.7348 1
O O36 4 0.1773 0.9147 0.2211 1
O O37 4 0.1773 0.4163 0.7103 1
O O38 4 0.1790 0.5851 0.2194 1
O O39 4 0.1860 0.2837 0.9904 1
O O40 4 0.1875 0.7319 0.4886 1
O O41 4 0.1924 0.8392 0.8570 1
O O42 4 0.1974 0.1587 0.3509 1
O O43 4 0.2138 0.2234 0.5640 1
O O44 4 0.2162 0.4072 0.4217 1
O O45 4 0.2167 0.7655 0.0657 1
O O46 4 0.2297 0.5906 0.9179 1
O O47 2 0.0000 0.0447 0.0000 1
O O48 2 0.0000 0.4608 0.0000 1
O O49 2 0.0000 0.5420 0.5000 1
O O50 2 0.0000 0.9575 0.5000 1
] | 1.622 | 0.04 | 0.4099 | 0.0456 |
MP | SrLi2CrN3 | data_[Sr8Li16Cr8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3629]
_cell_length_b [10.5564]
_cell_length_c [9.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrLi2CrN3]
_chemical_formula_sum '[Sr8 Li16 Cr8 N24]'
_cell_volume [712.3912]
_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 0.0854 0.0819 0.8081 1
Li Li1 8 0.0961 0.7198 0.3820 1
Li Li2 8 0.2112 0.6839 0.1199 1
Cr Cr3 8 0.1061 0.0822 0.4523 1
N N4 8 0.0774 0.1556 0.2834 1
N N5 8 0.1019 0.5961 0.9321 1
N N6 8 0.2058 0.6250 0.5491 1
] | 0.915 | 0.0 | 0.299 | 0.0 |
MP | BaC20 | data_[Ba6C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [11.4753]
_cell_length_b [11.4753]
_cell_length_c [11.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [BaC20]
_chemical_formula_sum '[Ba6 C120]'
_cell_volume [1511.1062]
_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 0.5000 0.2500 1
C C1 48 0.0628 0.2022 0.2267 1
C C2 48 0.1022 0.2656 0.1251 1
C C3 24 0.0000 0.3049 0.0622 1
] | 0.146 | 0.261 | 0.0857 | 0.1891 |
MP | BaPr2In2O7 | data_[Ba4Pr8In8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.9906]
_cell_length_b [5.9906]
_cell_length_c [20.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [BaPr2In2O7]
_chemical_formula_sum '[Ba4 Pr8 In8 O28]'
_cell_volume [748.2026]
_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 0.2384 0.7616 0.5000 1
Pr Pr1 8 0.2213 0.7787 0.3144 1
In In2 8 0.2402 0.7598 0.1029 1
O O3 8 0.0000 0.5000 0.1176 1
O O4 8 0.1810 0.1810 0.2889 1
O O5 4 0.0000 0.0000 0.1368 1
O O6 4 0.0000 0.0000 0.4088 1
O O7 4 0.2024 0.7976 0.0000 1
] | 2.381 | 0.003 | 0.4944 | 0.0058 |
MP | LiFe2(PO4)2 | data_[Li4Fe8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.3414]
_cell_length_b [5.1887]
_cell_length_c [13.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li4 Fe8 P8 O32]'
_cell_volume [737.1822]
_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 0.2128 0.5418 0.0018 1
Fe Fe1 4 0.0344 0.9188 0.5021 1
Fe Fe2 4 0.2150 0.5457 0.7492 1
P P3 4 0.0363 0.4357 0.3761 1
P P4 4 0.2176 0.0465 0.1279 1
O O5 4 0.0102 0.1459 0.3980 1
O O6 4 0.0274 0.4157 0.9653 1
O O7 4 0.0276 0.4862 0.7811 1
O O8 4 0.0706 0.9987 0.1085 1
O O9 4 0.1830 0.4963 0.3776 1
O O10 4 0.2124 0.9067 0.5393 1
O O11 4 0.2416 0.9257 0.7235 1
O O12 4 0.2476 0.3390 0.1236 1
] | 1.609 | 0.042 | 0.4082 | 0.0474 |
MP | CdH16C4(NCl2)2 | data_[Cd4H64C16N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
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 [Pbca]
_cell_length_a [7.4837]
_cell_length_b [22.7076]
_cell_length_c [7.5963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdH16C4(NCl2)2]
_chemical_formula_sum '[Cd4 H64 C16 N8 Cl16]'
_cell_volume [1290.8865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0022 0.1589 0.3023 1
H H2 8 0.0025 0.7455 0.5265 1
H H3 8 0.0036 0.1019 0.6563 1
H H4 8 0.0088 0.7146 0.8254 1
H H5 8 0.0338 0.0686 0.4579 1
H H6 8 0.1649 0.5996 0.9877 1
H H7 8 0.1824 0.1605 0.4545 1
H H8 8 0.1936 0.7117 0.9724 1
C C9 8 0.0362 0.1606 0.4429 1
C C10 8 0.0471 0.7133 0.9650 1
N N11 8 0.0269 0.6039 0.9779 1
Cl Cl12 8 0.0285 0.1128 0.9438 1
Cl Cl13 8 0.2144 0.0168 0.2873 1
] | 3.41 | 0.034 | 0.5789 | 0.0402 |
MP | BaP2O5 | data_[Ba8P16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [6.8482]
_cell_length_b [22.4284]
_cell_length_c [7.0682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaP2O5]
_chemical_formula_sum '[Ba8 P16 O40]'
_cell_volume [1085.6255]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.6631 1
P P1 16 0.0008 0.4346 0.6342 1
O O2 16 0.0544 0.1820 0.2768 1
O O3 16 0.0698 0.3136 0.2585 1
O O4 8 0.0000 0.0000 0.2618 1
] | 0.781 | 0.438 | 0.272 | 0.2708 |
MP | Ta2Zn2CrO8 | data_[Ta4Zn4Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
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 [5.2861]
_cell_length_b [6.0213]
_cell_length_c [10.1436]
_cell_angle_alpha [104.4116]
_cell_angle_beta [90.8810]
_cell_angle_gamma [91.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2Zn2CrO8]
_chemical_formula_sum '[Ta4 Zn4 Cr2 O16]'
_cell_volume [312.5826]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.2278 0.9701 0.2342 1
Ta Ta1 2 0.2733 0.7207 0.7640 1
Zn Zn2 2 0.2352 0.5645 0.4352 1
Zn Zn3 2 0.2710 0.1313 0.5582 1
Cr Cr4 2 0.2497 0.3562 0.0021 1
O O5 2 0.0588 0.2018 0.1458 1
O O6 2 0.0684 0.9188 0.6411 1
O O7 2 0.0744 0.7133 0.1219 1
O O8 2 0.1392 0.4505 0.6129 1
O O9 2 0.3565 0.8429 0.3878 1
O O10 2 0.4144 0.5608 0.8828 1
O O11 2 0.4273 0.2866 0.3610 1
O O12 2 0.4441 0.0172 0.8523 1
] | 1.685 | 0.045 | 0.418 | 0.0501 |
MP | Li2FeF4 | data_[Li16Fe8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [5.1010]
_cell_length_b [10.0266]
_cell_length_c [12.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li16 Fe8 F32]'
_cell_volume [640.6427]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0193 0.2485 0.1892 1
Li Li1 4 0.0193 0.7041 0.8449 1
Li Li2 2 0.0000 0.0000 0.3187 1
Li Li3 2 0.0000 0.0000 0.6878 1
Li Li4 2 0.0000 0.0000 0.9812 1
Li Li5 2 0.0000 0.5000 0.0626 1
Fe Fe6 4 0.0207 0.2295 0.4976 1
Fe Fe7 2 0.0000 0.5000 0.3470 1
Fe Fe8 2 0.0000 0.5000 0.6356 1
F F9 4 0.1680 0.8411 0.3611 1
F F10 4 0.1760 0.6146 0.9688 1
F F11 4 0.1872 0.5995 0.4946 1
F F12 4 0.2004 0.6023 0.2302 1
F F13 4 0.2026 0.8735 0.8764 1
F F14 4 0.2133 0.8668 0.6094 1
F F15 4 0.2282 0.8581 0.1063 1
F F16 4 0.2301 0.6102 0.7378 1
] | 3.793 | 0.051 | 0.6047 | 0.0552 |
MP | SmMg(BO2)5 | data_[Sm4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7074]
_cell_length_b [7.6825]
_cell_length_c [12.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmMg(BO2)5]
_chemical_formula_sum '[Sm4 Mg4 B20 O40]'
_cell_volume [632.6385]
_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 0.0522 0.1866 0.2377 1
Mg Mg1 4 0.4769 0.5907 0.8736 1
B B2 4 0.0897 0.6737 0.6054 1
B B3 4 0.1559 0.5981 0.9989 1
B B4 4 0.2764 0.0326 0.0558 1
B B5 4 0.3445 0.5775 0.2600 1
B B6 4 0.4800 0.1861 0.9124 1
O O7 4 0.0286 0.7267 0.9827 1
O O8 4 0.0913 0.1084 0.9189 1
O O9 4 0.1213 0.5473 0.8810 1
O O10 4 0.2004 0.7122 0.2325 1
O O11 4 0.2340 0.5277 0.6483 1
O O12 4 0.3131 0.5315 0.1303 1
O O13 4 0.3156 0.0853 0.8072 1
O O14 4 0.3251 0.6248 0.5099 1
O O15 4 0.4285 0.1522 0.4285 1
O O16 4 0.4503 0.1511 0.1339 1
] | 6.006 | 0.0 | 0.7193 | 0.0 |
MP | GeW2C10(BrO5)2 | data_[Ge4W8C40Br8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6666]
_cell_length_b [13.3191]
_cell_length_c [17.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeW2C10(BrO5)2]
_chemical_formula_sum '[Ge4 W8 C40 Br8 O40]'
_cell_volume [1985.0947]
_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 4 0.2330 0.2284 0.2312 1
W W1 4 0.1466 0.1871 0.3484 1
W W2 4 0.4902 0.2028 0.8732 1
C C3 4 0.0186 0.6395 0.1205 1
C C4 4 0.0520 0.6771 0.2754 1
C C5 4 0.0938 0.1633 0.8571 1
C C6 4 0.2096 0.0399 0.3389 1
C C7 4 0.2844 0.6428 0.5593 1
C C8 4 0.3071 0.1730 0.4830 1
C C9 4 0.3928 0.0651 0.8154 1
C C10 4 0.4217 0.6568 0.0702 1
C C11 4 0.4369 0.7298 0.7165 1
C C12 4 0.4710 0.1473 0.9773 1
Br Br13 4 0.0781 0.1570 0.6196 1
Br Br14 4 0.2519 0.0942 0.1530 1
O O15 4 0.0629 0.0801 0.8616 1
O O16 4 0.1143 0.6138 0.1036 1
O O17 4 0.1561 0.6093 0.5223 1
O O18 4 0.1698 0.6686 0.3416 1
O O19 4 0.2441 0.5423 0.8344 1
O O20 4 0.3395 0.5122 0.2845 1
O O21 4 0.3712 0.5792 0.0387 1
O O22 4 0.3832 0.7418 0.7610 1
O O23 4 0.3887 0.1578 0.5564 1
O O24 4 0.4671 0.1066 0.0336 1
] | 2.196 | 0.495 | 0.476 | 0.2938 |
MP | K2LiTmCl6 | data_[K8Li4Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3208]
_cell_length_b [10.3208]
_cell_length_c [10.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiTmCl6]
_chemical_formula_sum '[K8 Li4 Tm4 Cl24]'
_cell_volume [1099.3674]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Tm Tm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2510 1
] | 5.065 | 0.015 | 0.6764 | 0.021 |
MP | Cs2V4O9 | data_[Cs4V8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [5.8532]
_cell_length_b [5.8532]
_cell_length_c [15.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Cs2V4O9]
_chemical_formula_sum '[Cs4 V8 O18]'
_cell_volume [534.8756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2504 0.7326 0.0000 1
V V1 8 0.1453 0.7118 0.2973 1
O O2 8 0.1801 0.3805 0.2827 1
O O3 8 0.2179 0.7632 0.3990 1
O O4 2 0.0000 0.0000 0.2500 1
] | 0.097 | 0.0 | 0.0629 | 0.0 |
MP | CaZrAl9BO18 | data_[Ca2Zr2Al18B2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.8081]
_cell_length_b [8.8081]
_cell_length_c [8.5627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [CaZrAl9BO18]
_chemical_formula_sum '[Ca2 Zr2 Al18 B2 O36]'
_cell_volume [575.3119]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.3333 0.6667 0.7500 1
Al Al2 12 0.0176 0.6571 0.0777 1
Al Al3 6 0.0043 0.6675 0.7500 1
B B4 2 0.3333 0.6667 0.2500 1
O O5 12 0.1072 0.2996 0.0828 1
O O6 12 0.1172 0.5947 0.5923 1
O O7 6 0.1102 0.3296 0.7500 1
O O8 6 0.1543 0.6011 0.2500 1
] | 4.879 | 0.003 | 0.667 | 0.0058 |
MP | Li2Mo(PO4)2 | data_[Li8Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3663]
_cell_length_b [4.7222]
_cell_length_c [13.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mo(PO4)2]
_chemical_formula_sum '[Li8 Mo4 P8 O32]'
_cell_volume [610.9727]
_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 0.0035 0.0700 0.2416 1
Li Li1 4 0.3201 0.0311 0.3353 1
Mo Mo2 4 0.4992 0.4998 0.0023 1
P P3 4 0.1595 0.4864 0.8857 1
P P4 4 0.3400 0.0287 0.1183 1
O O5 4 0.0491 0.2312 0.8720 1
O O6 4 0.1136 0.3375 0.4714 1
O O7 4 0.1649 0.3204 0.2995 1
O O8 4 0.1822 0.1223 0.0883 1
O O9 4 0.3115 0.3488 0.9153 1
O O10 4 0.3623 0.1179 0.7156 1
O O11 4 0.3873 0.1589 0.5351 1
O O12 4 0.4357 0.3051 0.1222 1
] | 1.627 | 0.044 | 0.4106 | 0.0492 |
MP | HgO | data_[Hg3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [3.7473]
_cell_length_b [3.7473]
_cell_length_c [8.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [HgO]
_chemical_formula_sum '[Hg3 O3]'
_cell_volume [108.2211]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.2347 0.3333 1
O O1 3 0.0000 0.5551 0.8333 1
] | 1.271 | 0.002 | 0.3603 | 0.0042 |
MP | Na2ZrSi3O11 | data_[Na8Zr4Si12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9213]
_cell_length_b [6.7116]
_cell_length_c [11.8732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2ZrSi3O11]
_chemical_formula_sum '[Na8 Zr4 Si12 O44]'
_cell_volume [1029.6750]
_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 0.1090 0.8360 0.4958 1
Na Na1 4 0.1555 0.4305 0.7474 1
Zr Zr2 4 0.0531 0.1521 0.2487 1
Si Si3 4 0.0844 0.8905 0.9979 1
Si Si4 4 0.1090 0.6502 0.2125 1
Si Si5 4 0.2124 0.8924 0.7823 1
O O6 4 0.0184 0.1513 0.4224 1
O O7 4 0.0336 0.4627 0.2374 1
O O8 4 0.0682 0.0889 0.0750 1
O O9 4 0.0759 0.8462 0.2831 1
O O10 4 0.1074 0.8625 0.7100 1
O O11 4 0.1081 0.6940 0.0761 1
O O12 4 0.1324 0.4740 0.5401 1
O O13 4 0.1868 0.9229 0.9174 1
O O14 4 0.1981 0.3804 0.9549 1
O O15 4 0.2128 0.1998 0.2667 1
O O16 4 0.2318 0.6035 0.2438 1
] | 0.171 | 0.245 | 0.0964 | 0.1808 |
MP | Li(NdGe)4 | data_[Li4Nd16Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4251]
_cell_length_b [15.2311]
_cell_length_c [7.9958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li(NdGe)4]
_chemical_formula_sum '[Li4 Nd16 Ge16]'
_cell_volume [904.2643]
_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 0.1593 0.2500 0.5294 1
Nd Nd1 8 0.0220 0.6005 0.1887 1
Nd Nd2 8 0.1740 0.6283 0.6785 1
Ge Ge3 8 0.1593 0.0361 0.4672 1
Ge Ge4 4 0.0160 0.2500 0.0805 1
Ge Ge5 4 0.2250 0.7500 0.3674 1
] | 0.056 | 0.0 | 0.0412 | 0.0 |
MP | RbNdS2 | data_[Rb3Nd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2281]
_cell_length_b [4.2281]
_cell_length_c [23.1399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbNdS2]
_chemical_formula_sum '[Rb3 Nd3 S6]'
_cell_volume [358.2461]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Nd Nd1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2324 1
] | 2.262 | 0.0 | 0.4827 | 0.0 |
MP | LuScO3 | data_[Lu4Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6896]
_cell_length_b [7.9422]
_cell_length_c [5.3792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuScO3]
_chemical_formula_sum '[Lu4 Sc4 O12]'
_cell_volume [243.0729]
_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 0.0636 0.7500 0.9815 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1870 0.0718 0.1837 1
O O3 4 0.0646 0.2500 0.6385 1
] | 4.606 | 0.063 | 0.6526 | 0.0651 |
MP | Fe2(MoO4)3 | data_[Fe8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.9600]
_cell_length_b [10.4288]
_cell_length_c [10.6184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Fe2(MoO4)3]
_chemical_formula_sum '[Fe8 Mo12 O48]'
_cell_volume [992.2011]
_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 0.0621 0.8492 0.8588 1
Fe Fe1 4 0.0901 0.3026 0.2971 1
Mo Mo2 4 0.1893 0.0860 0.0663 1
Mo Mo3 4 0.1968 0.5651 0.5171 1
Mo Mo4 4 0.2201 0.2923 0.7570 1
O O5 4 0.0362 0.2554 0.7058 1
O O6 4 0.0715 0.1390 0.1923 1
O O7 4 0.1088 0.3968 0.1439 1
O O8 4 0.1324 0.7068 0.3363 1
O O9 4 0.1443 0.6723 0.9021 1
O O10 4 0.1645 0.9981 0.5714 1
O O11 4 0.1717 0.1693 0.9016 1
O O12 4 0.1996 0.4581 0.6513 1
O O13 4 0.2259 0.2125 0.4194 1
O O14 4 0.2438 0.4192 0.2180 1
O O15 4 0.2471 0.9198 0.1014 1
O O16 2 0.0000 0.0000 0.9761 1
O O17 2 0.0000 0.5000 0.4491 1
] | 0.923 | 0.678 | 0.3005 | 0.3595 |
MP | Ga7Te10 | data_[Ga42Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.7383]
_cell_length_b [14.7383]
_cell_length_c [18.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ga7Te10]
_chemical_formula_sum '[Ga42 Te60]'
_cell_volume [3421.6329]
_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
[
Ga Ga0 18 0.0069 0.5911 0.2493 1
Ga Ga1 18 0.0763 0.8841 0.7706 1
Ga Ga2 6 0.0000 0.0000 0.5695 1
Te Te3 18 0.0317 0.5643 0.8937 1
Te Te4 18 0.0563 0.1898 0.6290 1
Te Te5 9 0.0000 0.4165 0.5000 1
Te Te6 9 0.0000 0.8237 0.0000 1
Te Te7 6 0.0000 0.0000 0.8328 1
] | 0.575 | 0.0 | 0.2246 | 0.0 |
MP | Pb2NO5 | data_[Pb16N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8122]
_cell_length_b [11.6754]
_cell_length_c [15.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Pb2NO5]
_chemical_formula_sum '[Pb16 N8 O40]'
_cell_volume [1022.4922]
_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
[
Pb Pb0 8 0.2321 0.1317 0.3196 1
Pb Pb1 8 0.2378 0.1182 0.6640 1
N N2 8 0.1495 0.1245 0.0090 1
O O3 8 0.0060 0.5102 0.2551 1
O O4 8 0.0267 0.7466 0.7493 1
O O5 8 0.0350 0.6832 0.4829 1
O O6 8 0.2074 0.0897 0.9329 1
O O7 8 0.2323 0.6024 0.0770 1
] | 0.001 | 0.057 | 0.0017 | 0.0602 |
MP | Ca2Cd3(Cl5O9)2 | data_[Ca2Cd3Cl10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6114]
_cell_length_b [9.7958]
_cell_length_c [10.6755]
_cell_angle_alpha [111.1811]
_cell_angle_beta [90.2529]
_cell_angle_gamma [102.8824]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2Cd3(Cl5O9)2]
_chemical_formula_sum '[Ca2 Cd3 Cl10 O18]'
_cell_volume [720.3383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4007 0.4033 0.6127 1
Cd Cd1 2 0.4146 0.9371 0.7983 1
Cd Cd2 1 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.1506 0.0720 0.8219 1
Cl Cl4 2 0.2056 0.6766 0.6234 1
Cl Cl5 2 0.2901 0.8880 0.0167 1
Cl Cl6 2 0.3251 0.2326 0.2556 1
Cl Cl7 2 0.3956 0.8832 0.3265 1
O O8 2 0.0591 0.4274 0.8957 1
O O9 2 0.0647 0.3943 0.9965 1
O O10 2 0.1000 0.1944 0.5167 1
O O11 2 0.1187 0.0741 0.5244 1
O O12 2 0.2057 0.5501 0.6910 1
O O13 2 0.3772 0.3924 0.3895 1
O O14 2 0.4667 0.4745 0.1035 1
O O15 2 0.4811 0.1967 0.6116 1
O O16 2 0.4831 0.6041 0.1041 1
] | 0.159 | 0.513 | 0.0913 | 0.3008 |
MP | ZnAgPd2 | data_[Zn2Ag2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1648]
_cell_length_b [10.7955]
_cell_length_c [15.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnAgPd2]
_chemical_formula_sum '[Zn2 Ag2 Pd4]'
_cell_volume [1673.8242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2387 0.0000 0.0000 1
] | 0.174 | 2.014 | 0.0977 | 0.6587 |
MP | Ba3NaNbO6 | data_[Ba18Na6Nb6O36]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.4103]
_cell_length_b [10.4103]
_cell_length_c [12.1228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaNbO6]
_chemical_formula_sum '[Ba18 Na6 Nb6 O36]'
_cell_volume [1137.7934]
_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 0.3523 0.7500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Nb Nb2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0208 0.1697 0.9018 1
] | 3.077 | 0.0 | 0.5543 | 0.0 |
MP | Li4V7O12 | data_[Li8V14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2097]
_cell_length_b [8.9268]
_cell_length_c [9.8937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4V7O12]
_chemical_formula_sum '[Li8 V14 O24]'
_cell_volume [452.7719]
_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 0.0043 0.4117 0.7435 1
Li Li1 2 0.2551 0.4171 0.4972 1
Li Li2 2 0.4915 0.5806 0.7394 1
Li Li3 2 0.4920 0.4218 0.2577 1
V V4 2 0.0082 0.2601 0.2572 1
V V5 2 0.2378 0.5832 0.0022 1
V V6 2 0.2412 0.0770 0.5028 1
V V7 2 0.2494 0.7431 0.4928 1
V V8 2 0.2507 0.2446 0.9970 1
V V9 2 0.2513 0.9325 0.9966 1
V V10 2 0.4855 0.2525 0.7459 1
O O11 2 0.1166 0.5925 0.6180 1
O O12 2 0.1279 0.0898 0.1285 1
O O13 2 0.1301 0.4145 0.1164 1
O O14 2 0.1333 0.8992 0.6157 1
O O15 2 0.1415 0.2453 0.6232 1
O O16 2 0.1480 0.7576 0.1143 1
O O17 2 0.3504 0.7502 0.8795 1
O O18 2 0.3606 0.2396 0.3774 1
O O19 2 0.3674 0.9054 0.3749 1
O O20 2 0.3691 0.4208 0.8801 1
O O21 2 0.3981 0.0878 0.8752 1
O O22 2 0.4032 0.5885 0.3836 1
] | 0.931 | 0.06 | 0.302 | 0.0626 |
MP | Na5Fe2P2(CO7)2 | data_[Na5Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2728]
_cell_length_b [6.6225]
_cell_length_c [8.9945]
_cell_angle_alpha [88.0493]
_cell_angle_beta [89.1646]
_cell_angle_gamma [89.7006]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Fe2P2(CO7)2]
_chemical_formula_sum '[Na5 Fe2 P2 C2 O14]'
_cell_volume [313.8614]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2430 0.4864 0.2666 1
Na Na1 1 0.2437 0.7633 0.9252 1
Na Na2 1 0.7483 0.9949 0.7362 1
Na Na3 1 0.7484 0.4889 0.7416 1
Na Na4 1 0.7685 0.2345 0.0872 1
Fe Fe5 1 0.2241 0.2451 0.6479 1
Fe Fe6 1 0.7824 0.7677 0.3453 1
P P7 1 0.2815 0.7457 0.5782 1
P P8 1 0.7050 0.2579 0.4175 1
C C9 1 0.2779 0.2527 0.9378 1
C C10 1 0.7303 0.7468 0.0646 1
O O11 1 0.0523 0.2353 0.8791 1
O O12 1 0.1215 0.7406 0.4356 1
O O13 1 0.2192 0.9303 0.6735 1
O O14 1 0.2314 0.5596 0.6837 1
O O15 1 0.3050 0.2890 0.0745 1
O O16 1 0.4169 0.2719 0.4460 1
O O17 1 0.4769 0.2319 0.8491 1
O O18 1 0.5365 0.7496 0.1560 1
O O19 1 0.5718 0.7480 0.5332 1
O O20 1 0.7048 0.7380 0.9226 1
O O21 1 0.7709 0.0665 0.3257 1
O O22 1 0.7905 0.4445 0.3172 1
O O23 1 0.8463 0.2506 0.5670 1
O O24 1 0.9534 0.7577 0.1252 1
] | 1.025 | 0.014 | 0.3194 | 0.0199 |
MP | Mn2FeGe5 | data_[Mn8Fe4Ge20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [5.6894]
_cell_length_b [5.6894]
_cell_length_c [13.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Mn2FeGe5]
_chemical_formula_sum '[Mn8 Fe4 Ge20]'
_cell_volume [443.3793]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.3279 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.2500 1
Fe Fe3 4 0.0000 0.5000 0.5868 1
Ge Ge4 8 0.1563 0.7308 0.4482 1
Ge Ge5 8 0.1590 0.1966 0.1517 1
Ge Ge6 4 0.1753 0.3247 0.7500 1
] | 0.43 | 0.003 | 0.1855 | 0.0058 |
MP | Er2S3 | data_[Er32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.2498]
_cell_length_b [8.2498]
_cell_length_c [24.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Er2S3]
_chemical_formula_sum '[Er32 S48]'
_cell_volume [1680.4525]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 16 0.1379 0.7411 0.4608 1
Er Er1 8 0.0000 0.0000 0.3332 1
Er Er2 8 0.1181 0.7500 0.1250 1
S S3 16 0.0663 0.6798 0.6845 1
S S4 16 0.0696 0.8160 0.8946 1
S S5 16 0.0790 0.6735 0.0176 1
] | 1.972 | 0.041 | 0.452 | 0.0465 |
MP | BaH4(BrO)2 | data_[Ba4H16Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5792]
_cell_length_b [7.2684]
_cell_length_c [8.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH4(BrO)2]
_chemical_formula_sum '[Ba4 H16 Br8 O8]'
_cell_volume [598.2577]
_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 0.1009 0.2500 1
H H1 8 0.0714 0.3140 0.6280 1
H H2 8 0.0899 0.3159 0.9547 1
Br Br3 8 0.2160 0.4729 0.3489 1
O O4 8 0.0093 0.2392 0.9427 1
] | 4.343 | 0.01 | 0.638 | 0.0152 |
MP | UTlH(SeO4)2 | data_[U4Tl4H4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5631]
_cell_length_b [10.4028]
_cell_length_c [12.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UTlH(SeO4)2]
_chemical_formula_sum '[U4 Tl4 H4 Se8 O32]'
_cell_volume [904.8673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1897 0.7093 0.8155 1
Tl Tl1 4 0.2668 0.0517 0.0460 1
H H2 4 0.4097 0.1455 0.6688 1
Se Se3 4 0.1920 0.0265 0.6853 1
Se Se4 4 0.2903 0.1221 0.4052 1
O O5 4 0.0696 0.1750 0.3671 1
O O6 4 0.1142 0.1046 0.7641 1
O O7 4 0.1801 0.6982 0.4333 1
O O8 4 0.1890 0.6066 0.6984 1
O O9 4 0.2878 0.5333 0.9550 1
O O10 4 0.3249 0.5991 0.2895 1
O O11 4 0.3964 0.1313 0.7413 1
O O12 4 0.4508 0.1969 0.5564 1
] | 2.13 | 0.0 | 0.4692 | 0.0 |
MP | CsHo(NbBr3)6 | data_[Cs2Ho2Nb12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.9327]
_cell_length_b [9.9327]
_cell_length_c [18.5449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsHo(NbBr3)6]
_chemical_formula_sum '[Cs2 Ho2 Nb12 Br36]'
_cell_volume [1584.4841]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
Ho Ho1 2 0.3333 0.6667 0.2500 1
Nb Nb2 12 0.0388 0.1884 0.4350 1
Br Br3 12 0.0467 0.2323 0.6595 1
Br Br4 12 0.0862 0.4495 0.3382 1
Br Br5 12 0.1394 0.4160 0.9989 1
] | 0.959 | 0.0 | 0.3073 | 0.0 |
MP | CaC7N10 | data_[Ca2C14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.8324]
_cell_length_b [5.6556]
_cell_length_c [8.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaC7N10]
_chemical_formula_sum '[Ca2 C14 N20]'
_cell_volume [256.3993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.9689 0.1149 0.6727 1
C C1 2 0.1091 0.3907 0.0733 1
C C2 2 0.2962 0.3763 0.3859 1
C C3 2 0.3554 0.0290 0.0203 1
C C4 2 0.4837 0.3754 0.6859 1
C C5 2 0.5414 0.0249 0.3284 1
C C6 2 0.6634 0.3672 0.9898 1
C C7 2 0.8428 0.3686 0.3084 1
N N8 2 0.0796 0.4058 0.4422 1
N N9 2 0.1498 0.1676 0.0084 1
N N10 2 0.2827 0.4969 0.2260 1
N N11 2 0.3172 0.1244 0.3657 1
N N12 2 0.4352 0.1185 0.6759 1
N N13 2 0.4969 0.4591 0.5210 1
N N14 2 0.5786 0.1242 0.9831 1
N N15 2 0.7056 0.4101 0.8213 1
N N16 2 0.7536 0.1502 0.3363 1
N N17 2 0.8822 0.4086 0.1250 1
] | 3.703 | 0.343 | 0.5989 | 0.2292 |
MP | BaSr3Ca2(MoO6)2 | data_[Ba3Sr9Ca6Mo6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9301]
_cell_length_b [5.9301]
_cell_length_c [29.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaSr3Ca2(MoO6)2]
_chemical_formula_sum '[Ba3 Sr9 Ca6 Mo6 O36]'
_cell_volume [884.5963]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.3750 1
Sr Sr1 3 0.0000 0.0000 0.1252 1
Sr Sr2 3 0.0000 0.0000 0.6248 1
Sr Sr3 3 0.0000 0.0000 0.8750 1
Ca Ca4 3 0.0000 0.0000 0.2499 1
Ca Ca5 3 0.0000 0.0000 0.7501 1
Mo Mo6 3 0.0000 0.0000 0.5003 1
Mo Mo7 3 0.0000 0.0000 0.9997 1
O O8 9 0.0237 0.5118 0.1286 1
O O9 9 0.0262 0.5131 0.6276 1
O O10 9 0.1790 0.8210 0.2053 1
O O11 9 0.1793 0.3586 0.7051 1
] | 2.303 | 0.057 | 0.4868 | 0.0602 |
MP | Ba3Dy(BO2)9 | data_[Ba6Dy2B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2741]
_cell_length_b [7.2741]
_cell_length_c [17.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Dy(BO2)9]
_chemical_formula_sum '[Ba6 Dy2 B18 O36]'
_cell_volume [802.0363]
_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 0.3677 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Dy Dy2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1650 0.7152 0.5818 1
B B4 6 0.1173 0.4952 0.7500 1
O O5 12 0.0049 0.7548 0.5809 1
O O6 12 0.1231 0.5033 0.5819 1
O O7 6 0.0801 0.6672 0.2500 1
O O8 6 0.1670 0.7090 0.7500 1
] | 5.179 | 0.004 | 0.682 | 0.0073 |
MP | TiVO4 | data_[Ti2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4633]
_cell_length_b [6.4998]
_cell_length_c [3.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TiVO4]
_chemical_formula_sum '[Ti2 V2 O8]'
_cell_volume [126.1710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.1961 0.5000 1
O O3 4 0.1992 0.5000 0.0000 1
] | 0.99 | 0.057 | 0.3131 | 0.0602 |
MP | Na2VO3 | data_[Na8V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4042]
_cell_length_b [9.3720]
_cell_length_c [6.0942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2VO3]
_chemical_formula_sum '[Na8 V4 O12]'
_cell_volume [308.6581]
_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 0.2349 0.5792 0.8955 1
V V1 4 0.2219 0.2500 0.8530 1
O O2 8 0.0112 0.6144 0.2781 1
O O3 4 0.1523 0.2500 0.1298 1
] | 2.411 | 0.044 | 0.4972 | 0.0492 |
MP | AlTeI7 | data_[Al2Te2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7589]
_cell_length_b [7.4803]
_cell_length_c [16.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlTeI7]
_chemical_formula_sum '[Al2 Te2 I14]'
_cell_volume [946.9064]
_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
[
Al Al0 2 0.2883 0.0044 0.1544 1
Te Te1 2 0.0018 0.4023 0.0017 1
I I2 2 0.1082 0.3844 0.3887 1
I I3 2 0.3138 0.3352 0.6618 1
I I4 2 0.3528 0.1260 0.0211 1
I I5 2 0.5100 0.1430 0.2788 1
I I6 2 0.7283 0.3933 0.5329 1
I I7 2 0.7845 0.1695 0.8903 1
I I8 2 0.9745 0.1198 0.1548 1
] | 1.885 | 0.0 | 0.4421 | 0.0 |
MP | Na2SrAl4(B2O7)2 | data_[Na2Sr1Al4B4O14]
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
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [4.9529]
_cell_length_b [4.9529]
_cell_length_c [15.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Na2SrAl4(B2O7)2]
_chemical_formula_sum '[Na2 Sr1 Al4 B4 O14]'
_cell_volume [339.6906]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.2942 1
Na Na1 1 0.0000 0.0000 0.5219 1
Sr Sr2 1 0.0000 0.0000 0.9911 1
Al Al3 1 0.3333 0.6667 0.6367 1
Al Al4 1 0.3333 0.6667 0.8494 1
Al Al5 1 0.6667 0.3333 0.1446 1
Al Al6 1 0.6667 0.3333 0.3609 1
B B7 1 0.3333 0.6667 0.1050 1
B B8 1 0.3333 0.6667 0.3903 1
B B9 1 0.6667 0.3333 0.5964 1
B B10 1 0.6667 0.3333 0.8983 1
O O11 3 0.0342 0.4115 0.1028 1
O O12 3 0.0415 0.4009 0.3883 1
O O13 3 0.4201 0.3886 0.5938 1
O O14 3 0.4349 0.4098 0.9033 1
O O15 1 0.3333 0.6667 0.7451 1
O O16 1 0.6667 0.3333 0.2513 1
] | 2.478 | 0.024 | 0.5035 | 0.0305 |
MP | Li2MnF4 | data_[Li8Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8061]
_cell_length_b [3.8537]
_cell_length_c [8.2866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [375.5307]
_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 0.0646 0.0000 0.4092 1
Li Li1 4 0.1085 0.5000 0.7735 1
Mn Mn2 4 0.1935 0.5000 0.2621 1
F F3 4 0.0511 0.5000 0.3395 1
F F4 4 0.1184 0.0000 0.6654 1
F F5 4 0.1475 0.5000 0.0067 1
F F6 4 0.2071 0.0000 0.3621 1
] | 3.937 | 0.103 | 0.6139 | 0.095 |
MP | Cs4Zn3F10 | data_[Cs16Zn12F40]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.3277]
_cell_length_b [14.7196]
_cell_length_c [14.1410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs4Zn3F10]
_chemical_formula_sum '[Cs16 Zn12 F40]'
_cell_volume [1317.1034]
_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 0.0000 0.0442 0.3612 1
Cs Cs1 8 0.0000 0.2448 0.1100 1
Zn Zn2 8 0.0000 0.1210 0.8443 1
Zn Zn3 4 0.0000 0.0000 0.0000 1
F F4 16 0.2140 0.0999 0.9623 1
F F5 8 0.0000 0.0254 0.1448 1
F F6 8 0.0000 0.2458 0.3496 1
F F7 8 0.2500 0.1120 0.7500 1
] | 4.68 | 0.0 | 0.6566 | 0.0 |
MP | KCe(PO3)4 | data_[K4Ce4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
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 [7.5233]
_cell_length_b [13.5080]
_cell_length_c [12.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCe(PO3)4]
_chemical_formula_sum '[K4 Ce4 P16 O48]'
_cell_volume [1043.2401]
_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 0.0651 0.7252 0.5674 1
Ce Ce1 4 0.4692 0.7204 0.4777 1
P P2 4 0.0121 0.0987 0.7471 1
P P3 4 0.1040 0.1127 0.2412 1
P P4 4 0.3544 0.1236 0.7014 1
P P5 4 0.4577 0.5911 0.2048 1
O O6 4 0.0711 0.0137 0.2973 1
O O7 4 0.1052 0.6413 0.3870 1
O O8 4 0.1070 0.1185 0.6633 1
O O9 4 0.1894 0.6623 0.8085 1
O O10 4 0.1905 0.1062 0.8912 1
O O11 4 0.2075 0.1863 0.3504 1
O O12 4 0.2758 0.0806 0.2095 1
O O13 4 0.3446 0.2019 0.6144 1
O O14 4 0.3726 0.6561 0.0886 1
O O15 4 0.3769 0.0197 0.6484 1
O O16 4 0.3977 0.6158 0.2954 1
O O17 4 0.4788 0.6328 0.6538 1
] | 0.341 | 0.0 | 0.1583 | 0.0 |
MP | Nd2AlNO3 | data_[Nd4Al2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7361]
_cell_length_b [3.7361]
_cell_length_c [12.5871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Nd2AlNO3]
_chemical_formula_sum '[Nd4 Al2 N2 O6]'
_cell_volume [175.6940]
_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
[
Nd Nd0 2 0.0000 0.0000 0.3496 1
Nd Nd1 2 0.0000 0.0000 0.6384 1
Al Al2 2 0.0000 0.0000 0.9875 1
N N3 2 0.0000 0.0000 0.8268 1
O O4 4 0.0000 0.5000 0.0002 1
O O5 2 0.0000 0.0000 0.1600 1
] | 1.062 | 0.076 | 0.3259 | 0.0752 |
MP | NbGaOs2 | data_[Nb2Ga2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3564]
_cell_length_b [10.7171]
_cell_length_c [15.1437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbGaOs2]
_chemical_formula_sum '[Nb2 Ga2 Os4]'
_cell_volume [1518.5020]
_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
[
Nb Nb0 2 0.0000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Os Os2 4 0.2356 0.5000 0.5000 1
] | 0.239 | 3.763 | 0.1231 | 0.8695 |
MP | CuHg(SeO3)2 | data_[Cu4Hg4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7378]
_cell_length_b [10.5737]
_cell_length_c [7.5389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuHg(SeO3)2]
_chemical_formula_sum '[Cu4 Hg4 Se8 O24]'
_cell_volume [614.6165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3165 0.5830 0.5189 1
Hg Hg1 4 0.2607 0.5553 0.9899 1
Se Se2 4 0.0486 0.1087 0.8109 1
Se Se3 4 0.4325 0.2190 0.2553 1
O O4 4 0.0043 0.1429 0.5875 1
O O5 4 0.1330 0.5151 0.6584 1
O O6 4 0.2084 0.5079 0.2937 1
O O7 4 0.3639 0.7108 0.7124 1
O O8 4 0.4498 0.1157 0.4370 1
O O9 4 0.4619 0.1171 0.0801 1
] | 0.759 | 0.0 | 0.2673 | 0.0 |
MP | CrMoF6 | data_[Cr1Mo1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6267]
_cell_length_b [5.6263]
_cell_length_c [5.6434]
_cell_angle_alpha [118.4318]
_cell_angle_beta [118.5560]
_cell_angle_gamma [90.2355]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrMoF6]
_chemical_formula_sum '[Cr1 Mo1 F6]'
_cell_volume [131.6417]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Mo Mo1 1 0.5000 0.5000 0.0000 1
F F2 2 0.2546 0.7463 0.0765 1
F F3 2 0.2581 0.3398 0.5349 1
F F4 2 0.2625 0.1777 0.9387 1
] | 0.776 | 0.117 | 0.2709 | 0.1046 |
MP | Pr5(CBr4)2 | data_[Pr20C8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2935]
_cell_length_b [12.4506]
_cell_length_c [17.0920]
_cell_angle_alpha [100.1349]
_cell_angle_beta [90.1067]
_cell_angle_gamma [95.7989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr5(CBr4)2]
_chemical_formula_sum '[Pr20 C8 Br32]'
_cell_volume [1936.4871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0851 0.8845 0.7250 1
Pr Pr1 2 0.1293 0.3693 0.2266 1
Pr Pr2 2 0.1646 0.0656 0.0934 1
Pr Pr3 2 0.1772 0.2684 0.4413 1
Pr Pr4 2 0.2595 0.0058 0.3020 1
Pr Pr5 2 0.3168 0.6273 0.1772 1
Pr Pr6 2 0.3412 0.4874 0.7997 1
Pr Pr7 2 0.3801 0.3520 0.0365 1
Pr Pr8 2 0.4141 0.5654 0.3823 1
Pr Pr9 2 0.4461 0.2599 0.2462 1
C C10 2 0.1776 0.1546 0.2243 1
C C11 2 0.1819 0.2036 0.3054 1
C C12 2 0.3914 0.4274 0.1705 1
C C13 2 0.3982 0.4761 0.2513 1
Br Br14 2 0.0025 0.5708 0.1813 1
Br Br15 2 0.0375 0.0946 0.6863 1
Br Br16 2 0.0702 0.2748 0.0457 1
Br Br17 2 0.1042 0.4889 0.4029 1
Br Br18 2 0.1310 0.7933 0.5552 1
Br Br19 2 0.1500 0.9970 0.8999 1
Br Br20 2 0.2147 0.6872 0.7691 1
Br Br21 2 0.2514 0.8590 0.1354 1
Br Br22 2 0.2704 0.3760 0.6316 1
Br Br23 2 0.2901 0.0733 0.4765 1
Br Br24 2 0.3021 0.5659 0.9874 1
Br Br25 2 0.3370 0.7702 0.3377 1
Br Br26 2 0.3816 0.2754 0.8470 1
Br Br27 2 0.4273 0.9457 0.7185 1
Br Br28 2 0.4778 0.1451 0.0705 1
Br Br29 2 0.4972 0.6444 0.5705 1
] | 0.723 | 0.0 | 0.2594 | 0.0 |
MP | NaU4V3O20 | data_[Na4U16V12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3737]
_cell_length_b [10.3737]
_cell_length_c [18.0844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaU4V3O20]
_chemical_formula_sum '[Na4 U16 V12 O80]'
_cell_volume [1866.2721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
U U1 8 0.1526 0.3750 0.0550 1
U U2 8 0.2239 0.1252 0.6976 1
V V3 8 0.0570 0.3750 0.8643 1
V V4 4 0.0000 0.1249 0.2500 1
O O5 8 0.0004 0.4650 0.9308 1
O O6 8 0.0315 0.2484 0.0518 1
O O7 8 0.0683 0.2769 0.6908 1
O O8 8 0.0712 0.0256 0.1942 1
O O9 8 0.1268 0.2240 0.3048 1
O O10 8 0.1277 0.4730 0.8091 1
O O11 8 0.1667 0.1205 0.5921 1
O O12 8 0.1802 0.2851 0.9308 1
O O13 8 0.2200 0.3747 0.1905 1
O O14 8 0.2226 0.0057 0.9483 1
] | 1.866 | 0.002 | 0.4399 | 0.0042 |
MP | SiO2 | data_[Si34O68]
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 [P2]
_cell_length_a [13.9344]
_cell_length_b [11.3238]
_cell_length_c [13.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si34 O68]'
_cell_volume [1905.0062]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2 0.0117 0.6253 0.6181 1
Si Si1 2 0.0118 0.3459 0.6186 1
Si Si2 2 0.1165 0.9848 0.8499 1
Si Si3 2 0.1509 0.9840 0.2652 1
Si Si4 2 0.1992 0.2111 0.4193 1
Si Si5 2 0.2003 0.7567 0.4176 1
Si Si6 2 0.2172 0.2129 0.8001 1
Si Si7 2 0.2188 0.7577 0.7990 1
Si Si8 2 0.2674 0.9854 0.1162 1
Si Si9 2 0.3330 0.1275 0.6669 1
Si Si10 2 0.3345 0.8421 0.6658 1
Si Si11 2 0.3814 0.6228 0.3938 1
Si Si12 2 0.3815 0.3428 0.3935 1
Si Si13 2 0.3926 0.3465 0.0111 1
Si Si14 2 0.3933 0.6260 0.0111 1
Si Si15 2 0.4182 0.7557 0.2193 1
Si Si16 2 0.4189 0.2148 0.2181 1
O O17 2 0.0121 0.4859 0.3770 1
O O18 2 0.0153 0.9822 0.1939 1
O O19 2 0.0766 0.7016 0.3633 1
O O20 2 0.0769 0.2697 0.3647 1
O O21 2 0.1359 0.6569 0.7162 1
O O22 2 0.1364 0.3141 0.7158 1
O O23 2 0.1439 0.1036 0.8034 1
O O24 2 0.1485 0.8710 0.8005 1
O O25 2 0.1819 0.9837 0.9840 1
O O26 2 0.1945 0.0986 0.3455 1
O O27 2 0.1984 0.9876 0.1803 1
O O28 2 0.1987 0.8672 0.3427 1
O O29 2 0.2384 0.1713 0.5459 1
O O30 2 0.2401 0.7983 0.5438 1
O O31 2 0.2834 0.6547 0.4201 1
O O32 2 0.2844 0.3096 0.4206 1
O O33 2 0.2868 0.2702 0.9227 1
O O34 2 0.2869 0.7026 0.9227 1
O O35 2 0.3032 0.1690 0.7605 1
O O36 2 0.3059 0.7950 0.7588 1
O O37 2 0.3409 0.9845 0.6687 1
O O38 2 0.3452 0.8686 0.1498 1
O O39 2 0.3484 0.1007 0.1478 1
O O40 2 0.3630 0.6977 0.2867 1
O O41 2 0.3634 0.2675 0.2872 1
O O42 2 0.3653 0.4863 0.9872 1
O O43 2 0.3770 0.4832 0.3661 1
O O44 2 0.4167 0.3167 0.1350 1
O O45 2 0.4192 0.6568 0.1354 1
O O46 2 0.4529 0.1801 0.6954 1
O O47 2 0.4550 0.7942 0.6930 1
O O48 1 0.0000 0.3125 0.5000 1
O O49 1 0.0000 0.6588 0.5000 1
O O50 1 0.5000 0.3088 0.5000 1
O O51 1 0.5000 0.3119 0.0000 1
O O52 1 0.5000 0.6570 0.5000 1
O O53 1 0.5000 0.6602 0.0000 1
] | 5.675 | 0.012 | 0.705 | 0.0176 |
MP | AlSNCl3 | data_[Al4S4N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3983]
_cell_length_b [10.0267]
_cell_length_c [9.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSNCl3]
_chemical_formula_sum '[Al4 S4 N4 Cl12]'
_cell_volume [642.7281]
_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 0.2684 0.6301 0.6641 1
S S1 4 0.3531 0.0335 0.8826 1
N N2 4 0.4001 0.5440 0.5482 1
Cl Cl3 4 0.0947 0.0205 0.2086 1
Cl Cl4 4 0.1179 0.6951 0.0517 1
Cl Cl5 4 0.4560 0.1709 0.6379 1
] | 2.441 | 0.086 | 0.5001 | 0.0827 |
MP | MgFe2P2(HO)18 | data_[Mg1Fe2P2H18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3963]
_cell_length_b [7.2775]
_cell_length_c [10.3362]
_cell_angle_alpha [97.6626]
_cell_angle_beta [101.3352]
_cell_angle_gamma [111.0523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgFe2P2(HO)18]
_chemical_formula_sum '[Mg1 Fe2 P2 H18 O18]'
_cell_volume [362.0931]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.0000 0.5000 1
Fe Fe2 1 0.5000 0.5000 0.5000 1
P P3 2 0.0193 0.9271 0.6732 1
H H4 2 0.0774 0.6486 0.8173 1
H H5 2 0.0959 0.5742 0.2665 1
H H6 2 0.1564 0.6755 0.5177 1
H H7 2 0.1652 0.3861 0.9454 1
H H8 2 0.3079 0.4874 0.7317 1
H H9 2 0.3140 0.9613 0.2038 1
H H10 2 0.3225 0.4017 0.0948 1
H H11 2 0.3900 0.3038 0.6840 1
H H12 2 0.4620 0.9872 0.8789 1
O O13 2 0.0735 0.5092 0.8046 1
O O14 2 0.0950 0.9052 0.8212 1
O O15 2 0.1164 0.2860 0.4240 1
O O16 2 0.1790 0.9616 0.3412 1
O O17 2 0.2336 0.3102 0.0055 1
O O18 2 0.2877 0.0520 0.6359 1
O O19 2 0.3320 0.7017 0.4923 1
O O20 2 0.3382 0.9703 0.1117 1
O O21 2 0.4549 0.4554 0.6978 1
] | 2.406 | 0.015 | 0.4968 | 0.021 |
MP | Cs3IO5 | data_[Cs12I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [9.1159]
_cell_length_b [9.5213]
_cell_length_c [9.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Cs3IO5]
_chemical_formula_sum '[Cs12 I4 O20]'
_cell_volume [842.3029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0362 0.2500 0.7500 1
Cs Cs1 4 0.2500 0.0000 0.0172 1
Cs Cs2 4 0.2500 0.0000 0.4793 1
I I3 4 0.0124 0.2500 0.2500 1
O O4 8 0.0182 0.7344 0.5585 1
O O5 8 0.0377 0.5589 0.7650 1
O O6 4 0.2144 0.2500 0.2500 1
] | 1.411 | 0.0 | 0.3811 | 0.0 |
MP | BaMnSnS4 | data_[Ba32Mn32Sn32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [21.7646]
_cell_length_b [22.3326]
_cell_length_c [13.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaMnSnS4]
_chemical_formula_sum '[Ba32 Mn32 Sn32 S128]'
_cell_volume [6321.7971]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0006 0.2521 0.7516 1
Ba Ba1 8 0.0000 0.0000 0.2505 1
Ba Ba2 8 0.0000 0.0000 0.7518 1
Mn Mn3 16 0.0738 0.1256 0.4638 1
Mn Mn4 16 0.1120 0.1244 0.9978 1
Sn Sn5 16 0.0695 0.3748 0.5402 1
Sn Sn6 16 0.1123 0.3756 0.0011 1
S S7 16 0.0267 0.3762 0.8836 1
S S8 16 0.0314 0.1246 0.1215 1
S S9 16 0.0468 0.1260 0.6415 1
S S10 16 0.0481 0.3737 0.3584 1
S S11 16 0.1233 0.2933 0.1227 1
S S12 16 0.1236 0.4566 0.1252 1
S S13 16 0.1238 0.4571 0.6222 1
S S14 16 0.1244 0.2934 0.6243 1
] | 0.024 | 0.312 | 0.0212 | 0.2146 |
MP | PS2N3(Cl2O)2 | data_[P4S8N12Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5137]
_cell_length_b [8.0590]
_cell_length_c [15.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PS2N3(Cl2O)2]
_chemical_formula_sum '[P4 S8 N12 Cl16 O8]'
_cell_volume [1114.1508]
_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
[
P P0 4 0.1220 0.6582 0.6708 1
S S1 4 0.1897 0.6416 0.0571 1
S S2 4 0.3124 0.5806 0.2791 1
N N3 4 0.1047 0.7113 0.5604 1
N N4 4 0.2079 0.7110 0.2725 1
N N5 4 0.2673 0.5198 0.1618 1
Cl Cl6 4 0.0738 0.1262 0.8678 1
Cl Cl7 4 0.2152 0.0650 0.2219 1
Cl Cl8 4 0.3576 0.7490 0.0649 1
Cl Cl9 4 0.4894 0.2012 0.1439 1
O O10 4 0.1077 0.5488 0.9556 1
O O11 4 0.3398 0.0591 0.8480 1
] | 4.01 | 0.251 | 0.6184 | 0.1839 |
MP | Ca3VN3 | data_[Ca12V4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.5323]
_cell_length_b [10.4121]
_cell_length_c [5.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3VN3]
_chemical_formula_sum '[Ca12 V4 N12]'
_cell_volume [451.8868]
_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 0.2129 0.3850 0.7500 1
Ca Ca1 4 0.0000 0.1086 0.7500 1
V V2 4 0.0000 0.3025 0.2500 1
N N3 8 0.1930 0.3762 0.2500 1
N N4 4 0.0000 0.1271 0.2500 1
] | 0.764 | 0.0 | 0.2683 | 0.0 |
MP | Sb5IO7 | data_[Sb20I4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.0694]
_cell_length_b [13.2347]
_cell_length_c [13.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sb5IO7]
_chemical_formula_sum '[Sb20 I4 O28]'
_cell_volume [1133.7991]
_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 2 0.1447 0.2269 0.2247 1
Sb Sb1 2 0.1604 0.2550 0.7504 1
Sb Sb2 2 0.2486 0.4465 0.4224 1
Sb Sb3 2 0.2621 0.0639 0.4659 1
Sb Sb4 2 0.5568 0.2402 0.0920 1
Sb Sb5 2 0.5972 0.2671 0.5977 1
Sb Sb6 2 0.7857 0.0677 0.0145 1
Sb Sb7 2 0.8820 0.2839 0.8805 1
Sb Sb8 2 0.9009 0.4484 0.0973 1
Sb Sb9 2 0.9157 0.2429 0.4473 1
I I10 2 0.4941 0.0229 0.2704 1
I I11 2 0.4952 0.4977 0.2044 1
O O12 2 0.0007 0.1728 0.8067 1
O O13 2 0.0404 0.3760 0.0198 1
O O14 2 0.0487 0.3688 0.2477 1
O O15 2 0.0804 0.3639 0.8267 1
O O16 2 0.0948 0.3653 0.4871 1
O O17 2 0.1224 0.1402 0.5458 1
O O18 2 0.1378 0.1851 0.3652 1
O O19 2 0.4788 0.3437 0.4549 1
O O20 2 0.5150 0.1473 0.9676 1
O O21 2 0.5452 0.1279 0.5350 1
O O22 2 0.6571 0.3519 0.0322 1
O O23 2 0.8451 0.1662 0.1593 1
O O24 2 0.8853 0.2731 0.5957 1
O O25 2 0.9752 0.1679 0.9979 1
] | 1.963 | 0.107 | 0.451 | 0.0978 |
MP | Ba4GeP4 | data_[Ba32Ge8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.2242]
_cell_length_b [13.2242]
_cell_length_c [13.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ba4GeP4]
_chemical_formula_sum '[Ba32 Ge8 P32]'
_cell_volume [2312.6363]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 24 0.0951 0.1323 0.6449 1
Ba Ba1 8 0.1450 0.1450 0.1450 1
Ge Ge2 6 0.0000 0.5000 0.2500 1
Ge Ge3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1036 0.3878 0.6510 1
P P5 8 0.1045 0.1045 0.8955 1
] | 1.009 | 0.0 | 0.3165 | 0.0 |
MP | La2RuAu | data_[La4Ru2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1356]
_cell_length_b [10.5936]
_cell_length_c [15.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2RuAu]
_chemical_formula_sum '[La4 Ru2 Au2]'
_cell_volume [1702.9050]
_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 4 0.2262 0.0000 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.052 | 1.873 | 0.0389 | 0.6357 |
MP | AlFeB2(PbO4)2 | data_[Al2Fe2B4Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9539]
_cell_length_b [7.1152]
_cell_length_c [10.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlFeB2(PbO4)2]
_chemical_formula_sum '[Al2 Fe2 B4 Pb4 O16]'
_cell_volume [352.0600]
_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
[
Al Al0 2 0.5000 0.0000 0.0000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
B B2 4 0.4923 0.7265 0.2393 1
Pb Pb3 4 0.1020 0.0675 0.3572 1
O O4 4 0.1509 0.0993 0.8870 1
O O5 4 0.2364 0.1744 0.1910 1
O O6 4 0.3552 0.6717 0.5965 1
O O7 4 0.3647 0.6726 0.3133 1
] | 1.932 | 0.005 | 0.4475 | 0.0088 |
MP | K2CuH14C4(N3O4)2 | data_[K4Cu2H28C8N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
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 [4.0039]
_cell_length_b [13.4432]
_cell_length_c [14.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CuH14C4(N3O4)2]
_chemical_formula_sum '[K4 Cu2 H28 C8 N12 O16]'
_cell_volume [754.8476]
_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 0.3097 0.0969 0.3609 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0847 0.1025 0.5657 1
H H3 4 0.1109 0.1590 0.9054 1
H H4 4 0.1718 0.0121 0.8325 1
H H5 4 0.2634 0.0954 0.6737 1
H H6 4 0.2791 0.7235 0.8855 1
H H7 4 0.3995 0.6566 0.6663 1
H H8 4 0.4833 0.7392 0.7450 1
C C9 4 0.0932 0.7205 0.4971 1
C C10 4 0.2332 0.6288 0.3539 1
N N11 4 0.0209 0.6393 0.5426 1
N N12 4 0.1474 0.5406 0.3822 1
N N13 4 0.2213 0.7109 0.4134 1
O O14 4 0.0613 0.6899 0.0257 1
O O15 4 0.1779 0.0542 0.6169 1
O O16 4 0.3250 0.6473 0.2740 1
O O17 4 0.4224 0.1775 0.7800 1
] | 1.094 | 0.048 | 0.3315 | 0.0526 |
MP | Li2CrFeO4 | data_[Li4Cr2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1532]
_cell_length_b [5.1736]
_cell_length_c [5.9503]
_cell_angle_alpha [73.2484]
_cell_angle_beta [89.9764]
_cell_angle_gamma [80.4212]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li4 Cr2 Fe2 O8]'
_cell_volume [149.5993]
_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 0.4992 0.9988 0.7513 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
Cr Cr3 2 0.2499 0.5012 0.8751 1
Fe Fe4 2 0.2500 0.4994 0.3750 1
O O5 2 0.1197 0.2741 0.1803 1
O O6 2 0.1230 0.2730 0.6840 1
O O7 2 0.3765 0.7286 0.5694 1
O O8 2 0.3809 0.7246 0.0684 1
] | 2.072 | 0.006 | 0.463 | 0.0101 |
MP | Dy2VFeO6 | data_[Dy4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2509]
_cell_length_b [5.6822]
_cell_length_c [9.1956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2VFeO6]
_chemical_formula_sum '[Dy4 V2 Fe2 O12]'
_cell_volume [225.5255]
_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
[
Dy Dy0 4 0.2729 0.0732 0.2508 1
V V1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1417 0.0395 0.7520 1
O O4 4 0.2492 0.6890 0.5553 1
O O5 4 0.3660 0.1951 0.5556 1
] | 1.33 | 0.023 | 0.3692 | 0.0295 |
MP | CaMn2(SiO3)4 | data_[Ca2Mn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.9098]
_cell_length_b [9.0034]
_cell_length_c [5.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaMn2(SiO3)4]
_chemical_formula_sum '[Ca2 Mn4 Si8 O24]'
_cell_volume [447.5724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.6942 0.5000 1
Mn Mn1 2 0.0000 0.1112 0.5000 1
Mn Mn2 2 0.0000 0.9094 0.0000 1
Si Si3 4 0.2095 0.4072 0.5205 1
Si Si4 4 0.2111 0.5906 0.0298 1
O O5 4 0.1120 0.9132 0.3770 1
O O6 4 0.1136 0.0788 0.8701 1
O O7 4 0.1354 0.7500 0.9374 1
O O8 4 0.1499 0.5169 0.2565 1
O O9 4 0.1518 0.2420 0.4575 1
O O10 4 0.1543 0.4940 0.7454 1
] | 1.161 | 0.067 | 0.3427 | 0.0682 |
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