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 | Rb3CO3F | data_[Rb18C6O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.9887]
_cell_length_b [7.9887]
_cell_length_c [17.3288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb3CO3F]
_chemical_formula_sum '[Rb18 C6 O18 F6]'
_cell_volume [957.7594]
_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
[
Rb Rb0 18 0.0000 0.4208 0.7500 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.1640 0.2500 1
F F3 6 0.0000 0.0000 0.0000 1
] | 3.461 | 0.009 | 0.5825 | 0.014 |
MP | NaH | data_[Na1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9551]
_cell_length_b [2.9551]
_cell_length_c [2.9551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaH]
_chemical_formula_sum '[Na1 H1]'
_cell_volume [25.8064]
_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 0.0000 1
H H1 1 0.5000 0.5000 0.5000 1
] | 1.033 | 0.157 | 0.3208 | 0.1305 |
MP | YMoN3 | data_[Y8Mo8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1571]
_cell_length_b [9.6101]
_cell_length_c [6.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YMoN3]
_chemical_formula_sum '[Y8 Mo8 N24]'
_cell_volume [625.3902]
_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
[
Y Y0 4 0.0000 0.0879 0.2500 1
Y Y1 4 0.0000 0.2932 0.7500 1
Mo Mo2 8 0.2098 0.4101 0.2261 1
N N3 8 0.1101 0.1095 0.6545 1
N N4 8 0.1312 0.2451 0.1613 1
N N5 8 0.1446 0.4894 0.9302 1
] | 1.909 | 0.0 | 0.4449 | 0.0 |
MP | Mn(SbSe2)2 | data_[Mn4Sb8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3092]
_cell_length_b [4.0152]
_cell_length_c [15.6523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(SbSe2)2]
_chemical_formula_sum '[Mn4 Sb8 Se16]'
_cell_volume [760.7126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.1454 0.5000 0.3704 1
Sb Sb3 4 0.2307 0.0000 0.8761 1
Se Se4 4 0.0105 0.0000 0.6708 1
Se Se5 4 0.1054 0.5000 0.9507 1
Se Se6 4 0.1567 0.5000 0.5423 1
Se Se7 4 0.1629 0.0000 0.1739 1
] | 0.393 | 0.0 | 0.1745 | 0.0 |
MP | Y2Sn2O7 | data_[Y16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5146]
_cell_length_b [10.5146]
_cell_length_c [10.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Sn2O7]
_chemical_formula_sum '[Y16 Sn16 O56]'
_cell_volume [1162.4759]
_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
[
Y Y0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2137 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.75 | 0.0 | 0.5277 | 0.0 |
MP | Sm6Cd(SiS7)2 | data_[Sm6Cd1Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.1775]
_cell_length_b [10.1775]
_cell_length_c [5.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sm6Cd(SiS7)2]
_chemical_formula_sum '[Sm6 Cd1 Si2 S14]'
_cell_volume [509.5769]
_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
[
Sm Sm0 3 0.1229 0.7651 0.2486 1
Sm Sm1 3 0.3578 0.1228 0.7501 1
Cd Cd2 1 0.0000 0.0000 0.4905 1
Si Si3 1 0.3333 0.6667 0.8344 1
Si Si4 1 0.6667 0.3333 0.3373 1
S S5 3 0.0884 0.8311 0.7326 1
S S6 3 0.1122 0.5218 0.9836 1
S S7 3 0.2569 0.0863 0.2408 1
S S8 3 0.5217 0.4095 0.4854 1
S S9 1 0.3333 0.6667 0.4639 1
S S10 1 0.6667 0.3333 0.9663 1
] | 1.874 | 0.0 | 0.4409 | 0.0 |
MP | LiFeP2O7 | data_[Li4Fe4P8O28]
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 [P1]
_cell_length_a [6.4564]
_cell_length_b [9.3685]
_cell_length_c [10.5204]
_cell_angle_alpha [65.4573]
_cell_angle_beta [85.9030]
_cell_angle_gamma [72.8998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li4 Fe4 P8 O28]'
_cell_volume [552.3268]
_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 1 0.0395 0.8475 0.4795 1
Li Li1 1 0.3484 0.0587 0.4037 1
Li Li2 1 0.4382 0.5113 0.0251 1
Li Li3 1 0.9187 0.0683 0.9415 1
Fe Fe4 1 0.2747 0.0925 0.7705 1
Fe Fe5 1 0.3651 0.4946 0.7545 1
Fe Fe6 1 0.6510 0.4927 0.2615 1
Fe Fe7 1 0.7205 0.8987 0.2155 1
P P8 1 0.0737 0.8064 0.7922 1
P P9 1 0.1191 0.5576 0.2988 1
P P10 1 0.3026 0.1909 0.0434 1
P P11 1 0.4160 0.3066 0.5376 1
P P12 1 0.5837 0.6944 0.4642 1
P P13 1 0.6866 0.7970 0.9548 1
P P14 1 0.8819 0.4425 0.7081 1
P P15 1 0.9223 0.1764 0.2028 1
O O16 1 0.0104 0.7327 0.2867 1
O O17 1 0.0493 0.0704 0.3422 1
O O18 1 0.0535 0.5153 0.7286 1
O O19 1 0.0724 0.2749 0.0905 1
O O20 1 0.0969 0.9394 0.8374 1
O O21 1 0.2091 0.4614 0.4607 1
O O22 1 0.2578 0.1045 0.9573 1
O O23 1 0.2882 0.6643 0.8309 1
O O24 1 0.3159 0.5357 0.2113 1
O O25 1 0.3555 0.1511 0.5579 1
O O26 1 0.3840 0.6719 0.5490 1
O O27 1 0.3967 0.3328 0.9607 1
O O28 1 0.4299 0.2995 0.6870 1
O O29 1 0.4348 0.0699 0.1815 1
O O30 1 0.5422 0.9144 0.8226 1
O O31 1 0.5717 0.6902 0.3185 1
O O32 1 0.6075 0.6529 0.0517 1
O O33 1 0.6113 0.3369 0.4531 1
O O34 1 0.6323 0.8586 0.4293 1
O O35 1 0.6807 0.4657 0.7917 1
O O36 1 0.7166 0.3118 0.1987 1
O O37 1 0.7330 0.8956 0.0315 1
O O38 1 0.7928 0.5467 0.5449 1
O O39 1 0.8668 0.0720 0.1351 1
O O40 1 0.9150 0.7183 0.9058 1
O O41 1 0.9566 0.4775 0.2777 1
O O42 1 0.9762 0.2638 0.7283 1
O O43 1 0.9847 0.8734 0.6458 1
] | 2.258 | 0.037 | 0.4823 | 0.0429 |
MP | NaPO3 | data_[Na8P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [7.7508]
_cell_length_b [6.1005]
_cell_length_c [13.3929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaPO3]
_chemical_formula_sum '[Na8 P8 O24]'
_cell_volume [542.4671]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1916 0.6707 0.0007 1
Na Na1 4 0.1932 0.0743 0.8054 1
P P2 4 0.2765 0.1551 0.0973 1
P P3 4 0.3437 0.5785 0.8098 1
O O4 4 0.1591 0.6553 0.8098 1
O O5 4 0.1755 0.1504 0.6151 1
O O6 4 0.1962 0.0635 0.9779 1
O O7 4 0.2849 0.5541 0.6746 1
O O8 4 0.4538 0.1215 0.3771 1
O O9 4 0.4838 0.7035 0.3461 1
] | 5.158 | 0.008 | 0.6809 | 0.0128 |
MP | ZrMnTlF7 | data_[Zr4Mn4Tl4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7857]
_cell_length_b [11.2003]
_cell_length_c [8.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrMnTlF7]
_chemical_formula_sum '[Zr4 Mn4 Tl4 F28]'
_cell_volume [639.4244]
_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
[
Zr Zr0 4 0.0000 0.1926 0.2500 1
Mn Mn1 4 0.0000 0.1877 0.7500 1
Tl Tl2 4 0.0000 0.5000 0.0000 1
F F3 8 0.0000 0.1956 0.0057 1
F F4 8 0.1793 0.3459 0.2500 1
F F5 8 0.1981 0.3544 0.7500 1
F F6 4 0.0000 0.0077 0.2500 1
] | 2.311 | 0.0 | 0.4876 | 0.0 |
MP | Zn2As2O7 | data_[Zn24As24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6017]
_cell_length_b [8.5839]
_cell_length_c [9.7586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn2As2O7]
_chemical_formula_sum '[Zn24 As24 O84]'
_cell_volume [1701.2250]
_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
[
Zn Zn0 8 0.0156 0.1861 0.5381 1
Zn Zn1 8 0.1632 0.3164 0.6634 1
Zn Zn2 8 0.1850 0.3120 0.2081 1
As As3 8 0.0678 0.4818 0.3660 1
As As4 8 0.1000 0.0043 0.8148 1
As As5 8 0.2413 0.0186 0.0402 1
O O6 8 0.0336 0.0087 0.3999 1
O O7 8 0.0516 0.3473 0.9376 1
O O8 8 0.0855 0.3332 0.4842 1
O O9 8 0.0925 0.1607 0.7038 1
O O10 8 0.1166 0.1593 0.2338 1
O O11 8 0.1296 0.4953 0.2680 1
O O12 8 0.1623 0.0708 0.9522 1
O O13 8 0.2055 0.4904 0.0768 1
O O14 8 0.2370 0.1556 0.6242 1
O O15 8 0.2436 0.3283 0.8473 1
O O16 4 0.0000 0.3988 0.2500 1
] | 1.777 | 0.013 | 0.4294 | 0.0188 |
MP | Cr3HgF6 | data_[Cr3Hg1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6599]
_cell_length_b [8.9890]
_cell_length_c [16.5583]
_cell_angle_alpha [98.8798]
_cell_angle_beta [90.0832]
_cell_angle_gamma [115.9309]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr3HgF6]
_chemical_formula_sum '[Cr3 Hg1 F6]'
_cell_volume [1141.8478]
_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 0.5000 1
Cr Cr1 1 0.0000 0.5000 0.0000 1
Cr Cr2 1 0.5000 0.0000 0.0000 1
Hg Hg3 1 0.0000 0.0000 0.0000 1
F F4 2 0.0170 0.0734 0.6101 1
F F5 2 0.1077 0.3659 0.9743 1
F F6 2 0.3706 0.0171 0.9180 1
] | 1.154 | 0.9 | 0.3416 | 0.4271 |
MP | PrCl3 | data_[Pr2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.5543]
_cell_length_b [7.5543]
_cell_length_c [4.3114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [PrCl3]
_chemical_formula_sum '[Pr2 Cl6]'
_cell_volume [213.0735]
_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
[
Pr Pr0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0860 0.3912 0.7500 1
] | 4.345 | 0.0 | 0.6382 | 0.0 |
MP | KCr5S8 | data_[K2Cr10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0565]
_cell_length_b [3.5038]
_cell_length_c [8.7175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCr5S8]
_chemical_formula_sum '[K2 Cr10 S16]'
_cell_volume [530.7820]
_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 0.5000 1
Cr Cr1 4 0.1580 0.5000 0.9710 1
Cr Cr2 4 0.2041 0.5000 0.3340 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
S S4 4 0.0774 0.5000 0.1464 1
S S5 4 0.0838 0.0000 0.8259 1
S S6 4 0.1717 0.0000 0.4853 1
S S7 4 0.2378 0.0000 0.1550 1
] | 0.237 | 0.0 | 0.1224 | 0.0 |
MP | Rb2H4Pt | data_[Rb4H8Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.9626]
_cell_length_b [5.9626]
_cell_length_c [8.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Rb2H4Pt]
_chemical_formula_sum '[Rb4 H8 Pt2]'
_cell_volume [299.2790]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
H H1 4 0.0000 0.0000 0.1976 1
H H2 4 0.1973 0.1973 0.0000 1
Pt Pt3 2 0.0000 0.0000 0.0000 1
] | 3.288 | 0.0 | 0.5701 | 0.0 |
MP | Fe7(OF7)2 | data_[Fe7O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8473]
_cell_length_b [6.0721]
_cell_length_c [10.3942]
_cell_angle_alpha [93.3150]
_cell_angle_beta [90.0715]
_cell_angle_gamma [92.1112]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe7(OF7)2]
_chemical_formula_sum '[Fe7 O2 F14]'
_cell_volume [305.2124]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0071 0.7729 0.7435 1
Fe Fe1 2 0.4908 0.2557 0.7582 1
Fe Fe2 1 0.0000 0.5000 0.0000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Fe Fe4 1 0.5000 0.5000 0.5000 1
O O5 2 0.3288 0.2387 0.5899 1
F F6 2 0.1681 0.2652 0.0828 1
F F7 2 0.2403 0.4865 0.8396 1
F F8 2 0.2458 0.7593 0.5811 1
F F9 2 0.2600 0.7095 0.0919 1
F F10 2 0.2618 0.9895 0.3316 1
F F11 2 0.2706 0.4918 0.3214 1
F F12 2 0.2769 0.0161 0.8220 1
] | 1.056 | 0.086 | 0.3249 | 0.0827 |
MP | Na9Cr2(H9O7)3 | data_[Na18Cr4H54O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
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 [8.8056]
_cell_length_b [11.5077]
_cell_length_c [11.7303]
_cell_angle_alpha [74.7024]
_cell_angle_beta [87.6926]
_cell_angle_gamma [70.0693]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na9Cr2(H9O7)3]
_chemical_formula_sum '[Na18 Cr4 H54 O42]'
_cell_volume [1076.2505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0056 0.3988 0.6228 1
Na Na1 2 0.2016 0.3289 0.3631 1
Na Na2 2 0.2022 0.3244 0.8663 1
Na Na3 2 0.3922 0.7765 0.6211 1
Na Na4 2 0.4028 0.7790 0.1204 1
Na Na5 2 0.4029 0.0338 0.8675 1
Na Na6 2 0.4041 0.5149 0.8816 1
Na Na7 2 0.4197 0.5116 0.3730 1
Na Na8 2 0.4212 0.0293 0.3653 1
Cr Cr9 2 0.4021 0.2772 0.6222 1
Cr Cr10 2 0.4095 0.2737 0.1253 1
H H11 2 0.0059 0.0921 0.1895 1
H H12 2 0.0092 0.0613 0.6983 1
H H13 2 0.0311 0.4618 0.1894 1
H H14 2 0.0465 0.7941 0.4452 1
H H15 2 0.0522 0.7451 0.9706 1
H H16 2 0.0732 0.7252 0.5864 1
H H17 2 0.1116 0.0290 0.0355 1
H H18 2 0.1188 0.6108 0.7404 1
H H19 2 0.1241 0.5888 0.0286 1
H H20 2 0.1249 0.0562 0.4919 1
H H21 2 0.1291 0.6876 0.1702 1
H H22 2 0.1338 0.4068 0.0284 1
H H23 2 0.1410 0.9416 0.9451 1
H H24 2 0.1448 0.7637 0.2668 1
H H25 2 0.1492 0.7338 0.7782 1
H H26 2 0.1517 0.9457 0.4278 1
H H27 2 0.1604 0.2093 0.1809 1
H H28 2 0.1985 0.1586 0.6953 1
H H29 2 0.2170 0.5079 0.5386 1
H H30 2 0.2891 0.1552 0.5286 1
H H31 2 0.3034 0.4613 0.7135 1
H H32 2 0.3052 0.8730 0.7949 1
H H33 2 0.3180 0.7215 0.9481 1
H H34 2 0.3189 0.8822 0.2860 1
H H35 2 0.3200 0.7206 0.4383 1
H H36 2 0.3210 0.4655 0.1933 1
H H37 2 0.3245 0.1205 0.0536 1
O O38 2 0.0037 0.7405 0.5156 1
O O39 2 0.0367 0.5272 0.7439 1
O O40 2 0.0438 0.6712 0.0392 1
O O41 2 0.0776 0.8604 0.8735 1
O O42 2 0.0958 0.8786 0.3365 1
O O43 2 0.1875 0.6793 0.2445 1
O O44 2 0.1938 0.6733 0.7292 1
O O45 2 0.1971 0.9772 0.9949 1
O O46 2 0.2020 0.9730 0.4882 1
O O47 2 0.2273 0.4339 0.5094 1
O O48 2 0.2290 0.2215 0.7212 1
O O49 2 0.2301 0.4314 0.0232 1
O O50 2 0.2497 0.2093 0.2266 1
O O51 2 0.3919 0.1686 0.5109 1
O O52 2 0.3979 0.1632 0.0136 1
O O53 2 0.4028 0.3875 0.7343 1
O O54 2 0.4081 0.3886 0.2349 1
O O55 2 0.4116 0.8749 0.7684 1
O O56 2 0.4266 0.6664 0.4749 1
O O57 2 0.4271 0.6659 0.9790 1
O O58 2 0.4311 0.8727 0.2661 1
] | 3.309 | 0.014 | 0.5716 | 0.0199 |
MP | Tb3Ga2 | data_[Tb48Ga32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.6735]
_cell_length_b [11.6735]
_cell_length_c [15.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tb3Ga2]
_chemical_formula_sum '[Tb48 Ga32]'
_cell_volume [2045.7038]
_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
[
Tb Tb0 32 0.0674 0.2030 0.1361 1
Tb Tb1 8 0.0000 0.5000 0.1472 1
Tb Tb2 8 0.1683 0.3317 0.5000 1
Ga Ga3 16 0.1780 0.3220 0.2991 1
Ga Ga4 8 0.1164 0.6164 0.5000 1
Ga Ga5 4 0.0000 0.0000 0.0000 1
Ga Ga6 4 0.0000 0.0000 0.2500 1
] | 0.017 | 0.0 | 0.0161 | 0.0 |
MP | Na3GdTi2Nb2O12 | data_[Na3Gd1Ti2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4655]
_cell_length_b [5.5877]
_cell_length_c [7.7977]
_cell_angle_alpha [89.8931]
_cell_angle_beta [89.9726]
_cell_angle_gamma [89.5080]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3GdTi2Nb2O12]
_chemical_formula_sum '[Na3 Gd1 Ti2 Nb2 O12]'
_cell_volume [238.1306]
_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 0.0036 0.0182 0.7498 1
Na Na1 1 0.4927 0.5254 0.7485 1
Na Na2 1 0.5073 0.4666 0.2502 1
Gd Gd3 1 0.9922 0.9423 0.2502 1
Ti Ti4 1 0.0050 0.4787 0.4944 1
Ti Ti5 1 0.4921 0.9834 0.0067 1
Nb Nb6 1 0.0044 0.4796 0.9871 1
Nb Nb7 1 0.4953 0.9924 0.5129 1
O O8 1 0.0735 0.5266 0.2530 1
O O9 1 0.2042 0.7994 0.5255 1
O O10 1 0.2066 0.8020 0.9758 1
O O11 1 0.2885 0.2990 0.5359 1
O O12 1 0.2946 0.2951 0.9619 1
O O13 1 0.4106 0.0258 0.2467 1
O O14 1 0.5674 0.9851 0.7533 1
O O15 1 0.7195 0.7338 0.0497 1
O O16 1 0.7233 0.7315 0.4509 1
O O17 1 0.7971 0.2111 0.0494 1
O O18 1 0.8000 0.2137 0.4512 1
O O19 1 0.9220 0.4902 0.7470 1
] | 2.437 | 0.013 | 0.4997 | 0.0188 |
MP | Ba2CaWO6 | data_[Ba4Ca2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4290]
_cell_length_b [6.0191]
_cell_length_c [6.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2CaWO6]
_chemical_formula_sum '[Ba4 Ca2 W2 O12]'
_cell_volume [309.6071]
_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 0.2497 0.0000 0.2480 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
W W2 2 0.0000 0.5000 0.0000 1
O O3 8 0.0220 0.2699 0.7938 1
O O4 4 0.2287 0.5000 0.2715 1
] | 3.291 | 0.0 | 0.5703 | 0.0 |
MP | Pr3TaO7 | data_[Pr12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.1026]
_cell_length_b [7.6189]
_cell_length_c [7.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr3TaO7]
_chemical_formula_sum '[Pr12 Ta4 O28]'
_cell_volume [657.1641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2267 0.2944 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1256 0.3137 0.5330 1
O O4 8 0.1312 0.0219 0.2500 1
O O5 4 0.0000 0.4352 0.2500 1
] | 3.418 | 0.0 | 0.5795 | 0.0 |
MP | InSbO4 | data_[In4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6317]
_cell_length_b [5.3019]
_cell_length_c [7.5277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InSbO4]
_chemical_formula_sum '[In4 Sb4 O16]'
_cell_volume [299.2042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1566 0.2400 0.8617 1
Sb Sb1 4 0.3319 0.7462 0.6862 1
O O2 4 0.1016 0.5636 0.6847 1
O O3 4 0.1905 0.0521 0.6056 1
O O4 4 0.3231 0.6030 0.4366 1
O O5 4 0.4331 0.0798 0.3075 1
] | 0.941 | 0.0 | 0.3039 | 0.0 |
MP | AlSb5Se5Cl4 | data_[Al2Sb10Se10Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7019]
_cell_length_b [9.8393]
_cell_length_c [11.9459]
_cell_angle_alpha [104.0721]
_cell_angle_beta [110.2556]
_cell_angle_gamma [99.7414]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlSb5Se5Cl4]
_chemical_formula_sum '[Al2 Sb10 Se10 Cl8]'
_cell_volume [996.6972]
_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 0.0742 0.3768 0.6995 1
Sb Sb1 2 0.0952 0.9748 0.1913 1
Sb Sb2 2 0.2193 0.7674 0.0610 1
Sb Sb3 2 0.2977 0.3774 0.4152 1
Sb Sb4 2 0.4217 0.1860 0.0847 1
Sb Sb5 2 0.4248 0.8805 0.6853 1
Se Se6 2 0.1551 0.1938 0.1110 1
Se Se7 2 0.2796 0.9217 0.9235 1
Se Se8 2 0.3571 0.1108 0.4042 1
Se Se9 2 0.4955 0.5145 0.6552 1
Se Se10 2 0.4982 0.8379 0.2270 1
Cl Cl11 2 0.0950 0.2052 0.5609 1
Cl Cl12 2 0.1237 0.5851 0.6704 1
Cl Cl13 2 0.1613 0.6743 0.3168 1
Cl Cl14 2 0.2274 0.3933 0.8859 1
] | 1.396 | 0.0 | 0.379 | 0.0 |
MP | SrLi(B3O5)3 | data_[Sr6Li6B54O90]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.8196]
_cell_length_b [10.8196]
_cell_length_c [17.7842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [SrLi(B3O5)3]
_chemical_formula_sum '[Sr6 Li6 B54 O90]'
_cell_volume [1802.9558]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.4922 1
Li Li1 6 0.0000 0.0000 0.2331 1
B B2 18 0.0019 0.4398 0.7734 1
B B3 18 0.0587 0.4583 0.3810 1
B B4 18 0.1258 0.3954 0.4993 1
O O5 18 0.0016 0.1750 0.7734 1
O O6 18 0.0146 0.2593 0.4904 1
O O7 18 0.0871 0.4091 0.7204 1
O O8 18 0.1055 0.5452 0.3200 1
O O9 18 0.2059 0.4379 0.5633 1
] | 5.753 | 0.0 | 0.7084 | 0.0 |
MP | Ca3Ti2O7 | data_[Ca12Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [19.4756]
_cell_length_b [5.4630]
_cell_length_c [5.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca3Ti2O7]
_chemical_formula_sum '[Ca12 Ti8 O28]'
_cell_volume [589.1449]
_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 0.1877 0.2585 0.9560 1
Ca Ca1 4 0.0000 0.2536 0.0388 1
Ti Ti2 8 0.1000 0.2512 0.4885 1
O O3 8 0.0838 0.4611 0.7970 1
O O4 8 0.1134 0.0416 0.2151 1
O O5 8 0.1978 0.3182 0.5261 1
O O6 4 0.0000 0.1757 0.4873 1
] | 2.53 | 0.003 | 0.5083 | 0.0058 |
MP | Ga2HgO4 | data_[Ga16Hg8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.8363]
_cell_length_b [8.8363]
_cell_length_c [8.8363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ga2HgO4]
_chemical_formula_sum '[Ga16 Hg8 O32]'
_cell_volume [689.9405]
_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
[
Ga Ga0 16 0.1250 0.1250 0.6250 1
Hg Hg1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1048 0.1048 0.3952 1
] | 0.564 | 0.034 | 0.2218 | 0.0402 |
MP | Sc2InHg | data_[Sc4In2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8012]
_cell_length_b [12.1600]
_cell_length_c [17.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2InHg]
_chemical_formula_sum '[Sc4 In2 Hg2]'
_cell_volume [2489.6761]
_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
[
Sc Sc0 4 0.2455 0.0000 0.0000 1
In In1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.011 | 2.278 | 0.0114 | 0.6985 |
MP | AsRhSe | data_[As4Rh4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.0129]
_cell_length_b [6.0129]
_cell_length_c [6.0129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AsRhSe]
_chemical_formula_sum '[As4 Rh4 Se4]'
_cell_volume [217.3955]
_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
[
As As0 4 0.1195 0.8805 0.3805 1
Rh Rh1 4 0.0049 0.0049 0.0049 1
Se Se2 4 0.1176 0.6176 0.8824 1
] | 0.914 | 0.0 | 0.2988 | 0.0 |
MP | SiO2 | data_[Si28O56]
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 [C2/m]
_cell_length_a [25.9561]
_cell_length_b [5.2802]
_cell_length_c [12.2570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si28 O56]'
_cell_volume [1588.9031]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0627 0.0000 0.9084 1
Si Si1 4 0.0682 0.0000 0.1697 1
Si Si2 4 0.1240 0.5000 0.8837 1
Si Si3 4 0.1311 0.5000 0.2864 1
Si Si4 4 0.2123 0.5000 0.1402 1
Si Si5 4 0.2176 0.5000 0.5185 1
Si Si6 4 0.2177 0.5000 0.7814 1
O O7 8 0.0855 0.2504 0.8629 1
O O8 8 0.0939 0.2500 0.2437 1
O O9 8 0.2500 0.2496 0.1539 1
O O10 4 0.0031 0.0000 0.1438 1
O O11 4 0.0822 0.0000 0.0492 1
O O12 4 0.1559 0.5000 0.4265 1
O O13 4 0.1567 0.5000 0.7909 1
O O14 4 0.1667 0.5000 0.0138 1
O O15 4 0.1825 0.5000 0.2379 1
O O16 4 0.2127 0.5000 0.6466 1
O O17 4 0.2500 0.2500 0.5000 1
] | 5.505 | 0.017 | 0.6973 | 0.0232 |
MP | Ba38Na58Li26H | data_[Ba152Na232Li104H4]
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
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [27.4109]
_cell_length_b [27.4109]
_cell_length_c [27.4109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba38Na58Li26H]
_chemical_formula_sum '[Ba152 Na232 Li104 H4]'
_cell_volume [20595.4946]
_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 48 0.0031 0.1881 0.8119 1
Ba Ba1 48 0.0421 0.1582 0.6582 1
Ba Ba2 16 0.0927 0.0927 0.4073 1
Ba Ba3 16 0.0947 0.0947 0.9053 1
Ba Ba4 16 0.1562 0.1562 0.1562 1
Ba Ba5 4 0.0000 0.0000 0.0000 1
Ba Ba6 4 0.2500 0.2500 0.2500 1
Na Na7 48 0.0476 0.0476 0.1395 1
Na Na8 48 0.0496 0.0496 0.7676 1
Na Na9 48 0.0776 0.0776 0.2629 1
Na Na10 48 0.1059 0.2037 0.2963 1
Na Na11 24 0.0000 0.0000 0.3413 1
Na Na12 16 0.0499 0.0499 0.5499 1
Li Li13 48 0.1347 0.1347 0.7725 1
Li Li14 24 0.1128 0.2500 0.7500 1
Li Li15 16 0.1815 0.1815 0.6815 1
Li Li16 16 0.2109 0.2109 0.7891 1
H H17 4 0.2500 0.2500 0.7500 1
] | 0.061 | 0.018 | 0.044 | 0.0243 |
MP | Na7NbO6 | data_[Na21Nb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [R3]
_cell_length_a [6.4791]
_cell_length_b [6.4791]
_cell_length_c [15.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na7NbO6]
_chemical_formula_sum '[Na21 Nb3 O18]'
_cell_volume [571.3334]
_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 9 0.0664 0.3425 0.2237 1
Na Na1 9 0.0762 0.6852 0.4377 1
Na Na2 3 0.0000 0.0000 0.3429 1
Nb Nb3 3 0.0000 0.0000 0.9966 1
O O4 9 0.0036 0.7412 0.9236 1
O O5 9 0.0375 0.2872 0.0714 1
] | 2.746 | 0.093 | 0.5274 | 0.0879 |
MP | BaAl4Se7 | data_[Ba2Al8Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7227]
_cell_length_b [6.6252]
_cell_length_c [14.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaAl4Se7]
_chemical_formula_sum '[Ba2 Al8 Se14]'
_cell_volume [653.9904]
_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 0.5650 0.3580 0.0454 1
Al Al1 2 0.0035 0.0125 0.0026 1
Al Al2 2 0.0076 0.1613 0.7405 1
Al Al3 2 0.2359 0.3648 0.2250 1
Al Al4 2 0.4913 0.1544 0.7287 1
Se Se5 2 0.0079 0.3620 0.0405 1
Se Se6 2 0.0938 0.4862 0.8189 1
Se Se7 2 0.3251 0.0229 0.3073 1
Se Se8 2 0.3306 0.1053 0.5457 1
Se Se9 2 0.5619 0.4984 0.7795 1
Se Se10 2 0.7891 0.1468 0.5561 1
Se Se11 2 0.8195 0.0225 0.3076 1
] | 2.393 | 0.019 | 0.4955 | 0.0254 |
MP | CsIn3O5 | data_[Cs4In12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2974]
_cell_length_b [3.4007]
_cell_length_c [16.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsIn3O5]
_chemical_formula_sum '[Cs4 In12 O20]'
_cell_volume [588.0920]
_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 0.0304 0.7500 0.6210 1
In In1 4 0.1099 0.7500 0.1638 1
In In2 4 0.1442 0.2500 0.9889 1
In In3 4 0.1804 0.7500 0.8189 1
O O4 4 0.0229 0.7500 0.9238 1
O O5 4 0.0657 0.2500 0.7714 1
O O6 4 0.1954 0.2500 0.2169 1
O O7 4 0.2211 0.7500 0.0554 1
O O8 4 0.2315 0.7500 0.3869 1
] | 1.47 | 0.0 | 0.3895 | 0.0 |
MP | LiSn6P7O24 | data_[Li2Sn12P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2706]
_cell_length_b [27.5952]
_cell_length_c [7.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiSn6P7O24]
_chemical_formula_sum '[Li2 Sn12 P14 O48]'
_cell_volume [1173.4536]
_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 0.0950 0.2500 0.4877 1
Sn Sn1 4 0.1592 0.6807 0.2792 1
Sn Sn2 4 0.1714 0.5453 0.6922 1
Sn Sn3 4 0.2232 0.0987 0.0923 1
P P4 4 0.2339 0.6710 0.8184 1
P P5 4 0.2935 0.5276 0.1961 1
P P6 4 0.3288 0.1053 0.6166 1
P P7 2 0.4790 0.2500 0.9163 1
O O8 4 0.0948 0.6974 0.6302 1
O O9 4 0.1042 0.6654 0.9580 1
O O10 4 0.1460 0.5540 0.0006 1
O O11 4 0.1698 0.0911 0.4016 1
O O12 4 0.1739 0.5279 0.3396 1
O O13 4 0.1886 0.1194 0.7376 1
O O14 4 0.3402 0.6231 0.7836 1
O O15 4 0.3731 0.0229 0.1526 1
O O16 4 0.4585 0.0551 0.7137 1
O O17 4 0.4681 0.7039 0.9403 1
O O18 4 0.4890 0.6419 0.3863 1
O O19 2 0.2245 0.2500 0.7879 1
O O20 2 0.3594 0.7500 0.1962 1
] | 2.679 | 0.06 | 0.5216 | 0.0626 |
MP | SrTcN3 | data_[Sr8Tc8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9544]
_cell_length_b [10.5385]
_cell_length_c [6.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrTcN3]
_chemical_formula_sum '[Sr8 Tc8 N24]'
_cell_volume [685.7091]
_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 4 0.0000 0.0923 0.2500 1
Sr Sr1 4 0.0000 0.3264 0.7500 1
Tc Tc2 8 0.2113 0.4131 0.2541 1
N N3 8 0.1226 0.1105 0.6663 1
N N4 8 0.1357 0.2700 0.1663 1
N N5 8 0.1545 0.4787 0.5000 1
] | 1.582 | 0.0 | 0.4047 | 0.0 |
MP | ScTlO3 | data_[Sc4Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6815]
_cell_length_b [8.1778]
_cell_length_c [5.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScTlO3]
_chemical_formula_sum '[Sc4 Tl4 O12]'
_cell_volume [256.3875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0528 0.2500 0.9805 1
O O2 8 0.1921 0.5659 0.1890 1
O O3 4 0.0634 0.7500 0.6224 1
] | 1.289 | 0.079 | 0.363 | 0.0775 |
MP | Cs2(CoN8)3 | data_[Cs4Co6N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2761]
_cell_length_b [5.7218]
_cell_length_c [16.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2(CoN8)3]
_chemical_formula_sum '[Cs4 Co6 N48]'
_cell_volume [951.5714]
_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 0.0510 0.1668 0.1540 1
Co Co1 4 0.4972 0.0005 0.6067 1
Co Co2 2 0.5000 0.0000 0.0000 1
N N3 4 0.1604 0.1485 0.3973 1
N N4 4 0.1784 0.6379 0.2729 1
N N5 4 0.1819 0.6256 0.5483 1
N N6 4 0.2737 0.1587 0.4344 1
N N7 4 0.2863 0.6621 0.3261 1
N N8 4 0.2874 0.6564 0.5538 1
N N9 4 0.3694 0.1248 0.6561 1
N N10 4 0.3723 0.1282 0.2742 1
N N11 4 0.3760 0.2487 0.7162 1
N N12 4 0.3918 0.1679 0.4721 1
N N13 4 0.3960 0.6905 0.5595 1
N N14 4 0.3977 0.6884 0.3799 1
] | 0.07 | 0.43 | 0.0489 | 0.2675 |
MP | KRb2ScF6 | data_[K2Rb4Sc2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.4170]
_cell_length_b [6.4170]
_cell_length_c [9.2932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KRb2ScF6]
_chemical_formula_sum '[K2 Rb4 Sc2 F12]'
_cell_volume [382.6744]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1597 0.7247 0.0000 1
F F4 4 0.0000 0.0000 0.2202 1
] | 6.518 | 0.002 | 0.7401 | 0.0042 |
MP | Li7NbN4 | data_[Li56Nb8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.8597]
_cell_length_b [9.8597]
_cell_length_c [9.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Li7NbN4]
_chemical_formula_sum '[Li56 Nb8 N32]'
_cell_volume [958.4867]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.1005 0.1319 0.8797 1
Li Li1 24 0.1162 0.6311 0.1392 1
Li Li2 8 0.1316 0.1316 0.1316 1
Nb Nb3 8 0.1275 0.6275 0.8725 1
N N4 24 0.0096 0.7446 0.9863 1
N N5 8 0.2427 0.7427 0.7573 1
] | 3.396 | 0.0 | 0.5779 | 0.0 |
MP | BaCaI4 | data_[Ba2Ca2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0372]
_cell_length_b [8.3405]
_cell_length_c [8.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba2 Ca2 I8]'
_cell_volume [548.1539]
_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 0.5000 0.2718 0.2500 1
Ca Ca1 2 0.0000 0.1704 0.7500 1
I I2 4 0.2432 0.4395 0.9073 1
I I3 4 0.2474 0.0570 0.5111 1
] | 3.787 | 0.028 | 0.6044 | 0.0345 |
MP | TeMoSe | data_[Te2Mo2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4386]
_cell_length_b [3.4386]
_cell_length_c [24.3653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeMoSe]
_chemical_formula_sum '[Te2 Mo2 Se2]'
_cell_volume [249.4922]
_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
[
Te Te0 1 0.3333 0.6667 0.3752 1
Te Te1 1 0.3333 0.6667 0.5276 1
Mo Mo2 1 0.3333 0.6667 0.1504 1
Mo Mo3 1 0.6667 0.3333 0.4514 1
Se Se4 1 0.6667 0.3333 0.0833 1
Se Se5 1 0.6667 0.3333 0.2177 1
] | 0.467 | 0.029 | 0.196 | 0.0354 |
MP | Li5Ti3V2(PO4)6 | data_[Li5Ti3V2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5006]
_cell_length_b [8.5416]
_cell_length_c [8.5686]
_cell_angle_alpha [62.8760]
_cell_angle_beta [63.3036]
_cell_angle_gamma [63.3392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Ti3V2(PO4)6]
_chemical_formula_sum '[Li5 Ti3 V2 P6 O24]'
_cell_volume [470.8591]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1949 0.8533 0.6669 1
Li Li1 1 0.6660 0.1948 0.8550 1
Li Li2 1 0.7541 0.1425 0.3570 1
Li Li3 1 0.8423 0.8388 0.8427 1
Li Li4 1 0.8557 0.6642 0.1944 1
Ti Ti5 1 0.1486 0.1479 0.1425 1
Ti Ti6 1 0.3548 0.3585 0.3556 1
Ti Ti7 1 0.6496 0.6500 0.6527 1
V V8 1 0.0037 0.9989 0.9952 1
V V9 1 0.4928 0.5015 0.4990 1
P P10 1 0.0551 0.7524 0.4489 1
P P11 1 0.2537 0.5475 0.9544 1
P P12 1 0.4481 0.0541 0.7564 1
P P13 1 0.5529 0.9553 0.2547 1
P P14 1 0.7538 0.4485 0.0548 1
P P15 1 0.9477 0.2518 0.5456 1
O O16 1 0.0313 0.8152 0.6000 1
O O17 1 0.0568 0.9133 0.2584 1
O O18 1 0.0995 0.7365 0.9455 1
O O19 1 0.1078 0.3248 0.4854 1
O O20 1 0.1835 0.3904 0.9936 1
O O21 1 0.2456 0.5978 0.4205 1
O O22 1 0.2534 0.0713 0.9057 1
O O23 1 0.3346 0.4965 0.1045 1
O O24 1 0.3880 0.0024 0.1953 1
O O25 1 0.4005 0.5730 0.7561 1
O O26 1 0.4349 0.2417 0.5908 1
O O27 1 0.4883 0.8931 0.6916 1
O O28 1 0.5258 0.1051 0.3263 1
O O29 1 0.5718 0.7574 0.4051 1
O O30 1 0.6011 0.0281 0.8199 1
O O31 1 0.6019 0.4185 0.2513 1
O O32 1 0.6878 0.4860 0.8967 1
O O33 1 0.7413 0.9400 0.0980 1
O O34 1 0.7509 0.4025 0.5783 1
O O35 1 0.8183 0.5998 0.0294 1
O O36 1 0.8927 0.6866 0.4914 1
O O37 1 0.9007 0.2496 0.0759 1
O O38 1 0.9458 0.0965 0.7345 1
O O39 1 0.9642 0.1907 0.3930 1
] | 0.083 | 0.107 | 0.0558 | 0.0978 |
MP | LiNiPO4 | data_[Li8Ni8P8O32]
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 [Pbca]
_cell_length_a [5.7528]
_cell_length_b [7.4674]
_cell_length_c [13.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li8 Ni8 P8 O32]'
_cell_volume [599.5330]
_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 8 0.1529 0.1931 0.7208 1
Ni Ni1 8 0.0991 0.6792 0.0335 1
P P2 8 0.0985 0.5447 0.3736 1
O O3 8 0.0324 0.6348 0.6333 1
O O4 8 0.0606 0.1907 0.0774 1
O O5 8 0.1563 0.6091 0.2735 1
O O6 8 0.1815 0.0231 0.4387 1
] | 3.264 | 0.062 | 0.5684 | 0.0643 |
MP | CaLaTiMnO6 | data_[Ca2La2Ti2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5647]
_cell_length_b [5.6740]
_cell_length_c [9.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaTiMnO6]
_chemical_formula_sum '[Ca2 La2 Ti2 Mn2 O12]'
_cell_volume [241.3849]
_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 0.2390 0.2015 0.7491 1
La La1 2 0.7584 0.2896 0.2500 1
Ti Ti2 2 1.0000 0.2486 0.9988 1
Mn Mn3 2 0.5008 0.2494 0.5007 1
O O4 2 0.1638 0.0336 0.4595 1
O O5 2 0.2378 0.4463 0.9560 1
O O6 2 0.3318 0.2266 0.2546 1
O O7 2 0.6618 0.2699 0.7458 1
O O8 2 0.7638 0.0476 0.0419 1
O O9 2 0.8427 0.4667 0.5436 1
] | 0.249 | 0.092 | 0.1268 | 0.0871 |
MP | K2YF5 | data_[K8Y4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9994]
_cell_length_b [7.3466]
_cell_length_c [6.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2YF5]
_chemical_formula_sum '[K8 Y4 F20]'
_cell_volume [542.2255]
_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 0.1711 0.0027 0.4676 1
Y Y1 4 0.0025 0.2500 0.9358 1
F F2 8 0.0751 0.5350 0.8530 1
F F3 4 0.0133 0.2500 0.6066 1
F F4 4 0.1665 0.2500 0.1268 1
F F5 4 0.1911 0.7500 0.1603 1
] | 6.81 | 0.0 | 0.7513 | 0.0 |
MP | Dy4Al2O9 | data_[Dy16Al8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4496]
_cell_length_b [10.5917]
_cell_length_c [11.1928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy4Al2O9]
_chemical_formula_sum '[Dy16 Al8 O36]'
_cell_volume [836.7486]
_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
[
Dy Dy0 4 0.0232 0.6062 0.2846 1
Dy Dy1 4 0.1633 0.1240 0.5658 1
Dy Dy2 4 0.3365 0.6217 0.9126 1
Dy Dy3 4 0.4774 0.0922 0.1934 1
Al Al4 4 0.1538 0.6831 0.6144 1
Al Al5 4 0.2825 0.1857 0.8717 1
O O6 4 0.0659 0.5091 0.8945 1
O O7 4 0.0674 0.2454 0.8854 1
O O8 4 0.1395 0.7290 0.4609 1
O O9 4 0.1988 0.5257 0.6676 1
O O10 4 0.2673 0.2319 0.2305 1
O O11 4 0.2841 0.0242 0.8389 1
O O12 4 0.2877 0.7298 0.2473 1
O O13 4 0.4231 0.5057 0.1062 1
O O14 4 0.4289 0.2336 0.0205 1
] | 4.006 | 0.014 | 0.6181 | 0.0199 |
MP | Li4Mo3O8 | data_[Li24Mo18O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8305]
_cell_length_b [5.8305]
_cell_length_c [32.4944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Mo3O8]
_chemical_formula_sum '[Li24 Mo18 O48]'
_cell_volume [956.6439]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1742 1
Li Li1 6 0.0000 0.0000 0.2456 1
Li Li2 6 0.0000 0.0000 0.3150 1
Li Li3 3 -0.0000 -0.0000 0.5000 1
Li Li4 3 0.0000 0.0000 0.0000 1
Mo Mo5 18 0.0356 0.5178 0.2499 1
O O6 18 0.0059 0.5030 0.1227 1
O O7 18 0.0062 0.5031 0.6158 1
O O8 6 0.0000 0.0000 0.1158 1
O O9 6 0.0000 0.0000 0.3719 1
] | 0.002 | 0.084 | 0.0029 | 0.0813 |
MP | Li5Co9(P2O7)8 | data_[Li5Co9P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6233]
_cell_length_b [10.7107]
_cell_length_c [12.6268]
_cell_angle_alpha [114.5755]
_cell_angle_beta [96.6291]
_cell_angle_gamma [108.6559]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Co9(P2O7)8]
_chemical_formula_sum '[Li5 Co9 P16 O56]'
_cell_volume [1073.7524]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0512 0.4926 0.0860 1
Li Li1 1 0.0725 0.4684 0.5752 1
Li Li2 1 0.1427 0.7969 0.3162 1
Li Li3 1 0.5582 0.9857 0.5880 1
Li Li4 1 0.6494 0.3299 0.8335 1
Co Co5 1 0.0607 0.0620 0.7988 1
Co Co6 1 0.2022 0.8073 0.5843 1
Co Co7 1 0.3051 0.7057 0.9269 1
Co Co8 1 0.4463 0.4448 0.6823 1
Co Co9 1 0.5559 0.5563 0.3105 1
Co Co10 1 0.6922 0.2942 0.0772 1
Co Co11 1 0.7881 0.1913 0.4183 1
Co Co12 1 0.9337 0.9397 0.1979 1
Co Co13 1 0.9988 0.0010 0.9976 1
P P14 1 0.0371 0.7279 0.7719 1
P P15 1 0.1300 0.1826 0.4846 1
P P16 1 0.2092 0.4087 0.8688 1
P P17 1 0.2303 0.5622 0.3509 1
P P18 1 0.2598 0.9547 0.1584 1
P P19 1 0.2918 0.0824 0.6267 1
P P20 1 0.3688 0.3153 0.0160 1
P P21 1 0.4566 0.7725 0.7311 1
P P22 1 0.5341 0.2336 0.2727 1
P P23 1 0.6335 0.6824 0.9788 1
P P24 1 0.7109 0.9022 0.3699 1
P P25 1 0.7303 0.0463 0.8423 1
P P26 1 0.7680 0.4486 0.6618 1
P P27 1 0.7887 0.5884 0.1303 1
P P28 1 0.8777 0.8128 0.5142 1
P P29 1 0.9657 0.2768 0.2294 1
O O30 1 0.0009 0.2329 0.5141 1
O O31 1 0.0158 0.7774 0.4858 1
O O32 1 0.0519 0.8903 0.8454 1
O O33 1 0.0846 0.2485 0.7990 1
O O34 1 0.0882 0.0650 0.3496 1
O O35 1 0.0944 0.9340 0.1037 1
O O36 1 0.1007 0.6670 0.8467 1
O O37 1 0.1007 0.6996 0.6618 1
O O38 1 0.1469 0.3799 0.2875 1
O O39 1 0.1506 0.0987 0.5626 1
O O40 1 0.1706 0.5255 0.9666 1
O O41 1 0.1739 0.6129 0.4662 1
O O42 1 0.1779 0.6129 0.2638 1
O O43 1 0.2121 0.1784 0.9664 1
O O44 1 0.2261 0.0107 0.7061 1
O O45 1 0.2662 0.9007 0.2499 1
O O46 1 0.2711 0.4743 0.7861 1
O O47 1 0.2816 0.3155 0.5271 1
O O48 1 0.3167 0.9492 0.5285 1
O O49 1 0.3314 0.8936 0.0580 1
O O50 1 0.3527 0.1360 0.2222 1
O O51 1 0.3534 0.3962 0.9351 1
O O52 1 0.3913 0.8075 0.8388 1
O O53 1 0.3973 0.4233 0.1486 1
O O54 1 0.4008 0.6010 0.3895 1
O O55 1 0.4053 0.8396 0.6539 1
O O56 1 0.4265 0.2333 0.6964 1
O O57 1 0.4285 0.6082 0.6576 1
O O58 1 0.5014 0.7280 0.0041 1
O O59 1 0.5023 0.2734 0.9841 1
O O60 1 0.5521 0.3958 0.3412 1
O O61 1 0.5920 0.7418 0.2957 1
O O62 1 0.5955 0.1767 0.3542 1
O O63 1 0.5997 0.4194 0.6094 1
O O64 1 0.6005 0.5620 0.8489 1
O O65 1 0.6025 0.2009 0.1667 1
O O66 1 0.6401 0.8643 0.7786 1
O O67 1 0.6515 0.6084 0.0650 1
O O68 1 0.6682 0.0186 0.4646 1
O O69 1 0.6682 0.1077 0.9500 1
O O70 1 0.7063 0.1007 0.7525 1
O O71 1 0.7237 0.5195 0.2095 1
O O72 1 0.7261 0.6804 0.4684 1
O O73 1 0.7741 0.9757 0.2909 1
O O74 1 0.7867 0.3972 0.7538 1
O O75 1 0.7902 0.8194 0.0277 1
O O76 1 0.8220 0.4646 0.0319 1
O O77 1 0.8419 0.3920 0.5595 1
O O78 1 0.8558 0.6309 0.7218 1
O O79 1 0.8614 0.9016 0.4397 1
O O80 1 0.8964 0.2910 0.3333 1
O O81 1 0.8986 0.0679 0.8907 1
O O82 1 0.9081 0.3350 0.1490 1
O O83 1 0.9105 0.9225 0.6500 1
O O84 1 0.9235 0.7430 0.2000 1
O O85 1 0.9560 0.1155 0.1533 1
] | 0.001 | 0.078 | 0.0017 | 0.0768 |
MP | LaRhO3 | data_[La4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8786]
_cell_length_b [7.9454]
_cell_length_c [5.5213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaRhO3]
_chemical_formula_sum '[La4 Rh4 O12]'
_cell_volume [257.8919]
_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 0.0701 0.7500 0.0202 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1978 0.0528 0.8106 1
O O3 4 0.0312 0.2500 0.3942 1
] | 0.594 | 0.0 | 0.2293 | 0.0 |
MP | NaHo9(Si3O13)2 | data_[Na1Ho9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.4175]
_cell_length_b [9.4175]
_cell_length_c [6.7718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaHo9(Si3O13)2]
_chemical_formula_sum '[Na1 Ho9 Si6 O26]'
_cell_volume [520.1270]
_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 0.5037 1
Ho Ho1 3 0.0993 0.4303 0.7493 1
Ho Ho2 3 0.1010 0.6694 0.2510 1
Ho Ho3 1 0.0000 0.0000 0.9972 1
Ho Ho4 1 0.6667 0.3333 0.0024 1
Ho Ho5 1 0.6667 0.3333 0.4986 1
Si Si6 3 0.3047 0.0397 0.2505 1
Si Si7 3 0.3594 0.2953 0.7526 1
O O8 3 0.0188 0.8364 0.7618 1
O O9 3 0.0852 0.3307 0.0588 1
O O10 3 0.0877 0.3396 0.4377 1
O O11 3 0.2103 0.1446 0.2366 1
O O12 3 0.4255 0.4175 0.5584 1
O O13 3 0.4313 0.4224 0.9426 1
O O14 3 0.4648 0.1969 0.7500 1
O O15 3 0.5051 0.1614 0.2512 1
O O16 1 0.3333 0.6667 0.2465 1
O O17 1 0.3333 0.6667 0.7494 1
] | 4.38 | 0.0 | 0.6401 | 0.0 |
MP | Sr3(GaO3)2 | data_[Sr72Ga48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [16.3048]
_cell_length_b [16.3048]
_cell_length_c [16.3048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sr3(GaO3)2]
_chemical_formula_sum '[Sr72 Ga48 O144]'
_cell_volume [4334.5538]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.1173 0.6239 0.3788 1
Sr Sr1 24 0.1216 0.1366 0.3752 1
Sr Sr2 8 0.1268 0.6268 0.8732 1
Sr Sr3 8 0.2479 0.7479 0.7521 1
Sr Sr4 4 0.0000 0.0000 0.0000 1
Sr Sr5 4 0.0000 0.0000 0.5000 1
Ga Ga6 24 0.0033 0.2436 0.2335 1
Ga Ga7 24 0.0122 0.0178 0.2518 1
O O8 24 0.0053 0.2203 0.6232 1
O O9 24 0.0111 0.0248 0.8494 1
O O10 24 0.0140 0.6504 0.0380 1
O O11 24 0.0181 0.6304 0.2516 1
O O12 24 0.0976 0.7123 0.7368 1
O O13 24 0.1031 0.2339 0.7805 1
] | 3.5 | 0.002 | 0.5852 | 0.0042 |
MP | VAg2HgO4 | data_[V16Ag32Hg16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.9823]
_cell_length_b [12.9823]
_cell_length_c [12.7289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [VAg2HgO4]
_chemical_formula_sum '[V16 Ag32 Hg16 O64]'
_cell_volume [2145.3176]
_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
[
V V0 16 0.1035 0.6445 0.9817 1
Ag Ag1 16 0.0627 0.5959 0.3363 1
Ag Ag2 16 0.1569 0.2129 0.3122 1
Hg Hg3 16 0.0543 0.6904 0.7140 1
O O4 16 0.0195 0.1481 0.2137 1
O O5 16 0.0668 0.1879 0.8054 1
O O6 16 0.0933 0.5938 0.8516 1
O O7 16 0.1499 0.7299 0.2734 1
] | 0.741 | 0.031 | 0.2634 | 0.0374 |
MP | NdVO3 | data_[Nd4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7456]
_cell_length_b [7.8438]
_cell_length_c [5.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdVO3]
_chemical_formula_sum '[Nd4 V4 O12]'
_cell_volume [247.4917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0600 0.2500 0.9839 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2025 0.5508 0.2031 1
O O3 4 0.0284 0.7500 0.5975 1
] | 1.034 | 0.0 | 0.321 | 0.0 |
MP | Ca2FeCuSO3 | data_[Ca4Fe2Cu2S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8759]
_cell_length_b [3.8759]
_cell_length_c [14.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ca2FeCuSO3]
_chemical_formula_sum '[Ca4 Fe2 Cu2 S2 O6]'
_cell_volume [223.9543]
_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 0.5000 0.5862 1
Ca Ca1 2 0.0000 0.5000 0.8118 1
Fe Fe2 2 0.0000 0.5000 0.3079 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
S S4 2 0.0000 0.5000 0.0965 1
O O5 4 0.0000 0.0000 0.2859 1
O O6 2 0.0000 0.5000 0.4365 1
] | 0.676 | 0.067 | 0.2488 | 0.0682 |
MP | V4ZnCu3O14 | data_[V4Zn1Cu3O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6174]
_cell_length_b [5.6749]
_cell_length_c [10.1975]
_cell_angle_alpha [104.0483]
_cell_angle_beta [103.2884]
_cell_angle_gamma [92.5742]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4ZnCu3O14]
_chemical_formula_sum '[V4 Zn1 Cu3 O14]'
_cell_volume [305.1586]
_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
[
V V0 1 0.0461 0.4970 0.2104 1
V V1 1 0.4928 0.0454 0.7121 1
V V2 1 0.4989 0.9566 0.2862 1
V V3 1 0.9555 0.4986 0.7902 1
Zn Zn4 1 0.9090 0.7588 0.5208 1
Cu Cu5 1 0.1180 0.2644 0.4860 1
Cu Cu6 1 0.2651 0.1219 0.9871 1
Cu Cu7 1 0.7380 0.8783 0.0141 1
O O8 1 0.0305 0.5095 0.6331 1
O O9 1 0.0390 0.2103 0.1015 1
O O10 1 0.1557 0.3347 0.8724 1
O O11 1 0.1989 0.0288 0.6003 1
O O12 1 0.3353 0.1559 0.3710 1
O O13 1 0.3500 0.6516 0.2511 1
O O14 1 0.4847 0.9800 0.8717 1
O O15 1 0.5135 0.0205 0.1256 1
O O16 1 0.6484 0.3449 0.7491 1
O O17 1 0.6535 0.8421 0.6300 1
O O18 1 0.7864 0.9739 0.3928 1
O O19 1 0.8449 0.6617 0.1289 1
O O20 1 0.9612 0.7875 0.8968 1
O O21 1 0.9746 0.4776 0.3687 1
] | 0.326 | 0.004 | 0.1534 | 0.0073 |
MP | K2P2H2O7 | data_[K12P12H12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8956]
_cell_length_b [17.6688]
_cell_length_c [9.3458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2P2H2O7]
_chemical_formula_sum '[K12 P12 H12 O42]'
_cell_volume [1086.1971]
_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
[
K K0 4 0.2291 0.0480 0.4025 1
K K1 4 0.3681 0.5842 0.8402 1
K K2 2 0.2646 0.2500 0.4389 1
K K3 2 0.3719 0.7500 0.1597 1
P P4 4 0.1104 0.1629 0.0398 1
P P5 4 0.1620 0.1161 0.7422 1
P P6 4 0.2039 0.6649 0.4861 1
H H7 4 0.2492 0.5562 0.1285 1
H H8 4 0.4602 0.5697 0.2471 1
H H9 2 0.2601 0.7500 0.7830 1
H H10 2 0.4987 0.7500 0.8302 1
O O11 4 0.0501 0.6638 0.3141 1
O O12 4 0.0836 0.6623 0.5960 1
O O13 4 0.0914 0.6239 0.9893 1
O O14 4 0.1186 0.0337 0.7102 1
O O15 4 0.2275 0.1326 0.9223 1
O O16 4 0.2639 0.1606 0.1916 1
O O17 4 0.3243 0.1518 0.6862 1
O O18 4 0.3730 0.6097 0.5011 1
O O19 4 0.3753 0.5299 0.1851 1
O O20 2 0.0581 0.2500 0.9831 1
O O21 2 0.3021 0.7500 0.4830 1
O O22 2 0.3820 0.7500 0.8701 1
] | 5.085 | 0.044 | 0.6774 | 0.0492 |
MP | In10(Pb2S7)3 | data_[In10Pb6S21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9057]
_cell_length_b [14.1317]
_cell_length_c [15.9222]
_cell_angle_alpha [95.3224]
_cell_angle_beta [90.0022]
_cell_angle_gamma [97.8402]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In10(Pb2S7)3]
_chemical_formula_sum '[In10 Pb6 S21]'
_cell_volume [866.7782]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.0978 0.1979 0.9812 1
In In1 1 0.2215 0.4293 0.6919 1
In In2 1 0.2613 0.5281 0.1062 1
In In3 1 0.3114 0.6241 0.5140 1
In In4 1 0.4804 0.9731 0.8708 1
In In5 1 0.5099 0.0263 0.1290 1
In In6 1 0.6884 0.3777 0.4850 1
In In7 1 0.7326 0.4689 0.8926 1
In In8 1 0.7867 0.5707 0.3065 1
In In9 1 0.9036 0.7990 0.0177 1
Pb Pb10 1 0.0456 0.1005 0.4303 1
Pb Pb11 1 0.0693 0.1481 0.7058 1
Pb Pb12 1 0.1276 0.2729 0.2412 1
Pb Pb13 1 0.8637 0.7229 0.7563 1
Pb Pb14 1 0.9326 0.8504 0.2959 1
Pb Pb15 1 0.9532 0.9018 0.5697 1
S S16 1 0.0052 0.0004 0.9997 1
S S17 1 0.0230 0.0516 0.2358 1
S S18 1 0.1524 0.3026 0.5643 1
S S19 1 0.1929 0.3899 0.9762 1
S S20 1 0.2288 0.4733 0.4021 1
S S21 1 0.2772 0.5611 0.8117 1
S S22 1 0.3257 0.6549 0.2364 1
S S23 1 0.3812 0.7621 0.6317 1
S S24 1 0.3993 0.7959 0.9032 1
S S25 1 0.4266 0.8422 0.1249 1
S S26 1 0.4699 0.9311 0.4078 1
S S27 1 0.5314 0.0700 0.5916 1
S S28 1 0.5797 0.1573 0.8734 1
S S29 1 0.5994 0.2034 0.0957 1
S S30 1 0.6150 0.2389 0.3676 1
S S31 1 0.6789 0.3443 0.7613 1
S S32 1 0.7185 0.4376 0.1876 1
S S33 1 0.7551 0.5287 0.5977 1
S S34 1 0.8004 0.6073 0.0225 1
S S35 1 0.8469 0.6984 0.4337 1
S S36 1 0.9691 0.9484 0.7637 1
] | 1.185 | 0.001 | 0.3466 | 0.0024 |
MP | LiMn2O4 | data_[Li6Mn12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8950]
_cell_length_b [5.8950]
_cell_length_c [14.5965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiMn2O4]
_chemical_formula_sum '[Li6 Mn12 O24]'
_cell_volume [439.2876]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1166 1
Li Li1 3 0.0000 0.0000 0.4993 1
Mn Mn2 9 0.0045 0.5023 0.0013 1
Mn Mn3 3 0.0000 0.0000 0.8814 1
O O4 9 0.0335 0.5168 0.2620 1
O O5 9 0.1809 0.3617 0.0705 1
O O6 3 0.0000 0.0000 0.2627 1
O O7 3 0.0000 0.0000 0.7389 1
] | 0.31 | 0.046 | 0.1481 | 0.0509 |
MP | RbDyS2 | data_[Rb3Dy3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0818]
_cell_length_b [4.0818]
_cell_length_c [23.0435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbDyS2]
_chemical_formula_sum '[Rb3 Dy3 S6]'
_cell_volume [332.4981]
_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
Dy Dy1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2306 1
] | 2.322 | 0.0 | 0.4886 | 0.0 |
MP | B8O | data_[B48O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7975]
_cell_length_b [5.3177]
_cell_length_c [9.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [B8O]
_chemical_formula_sum '[B48 O6]'
_cell_volume [401.4830]
_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
[
B B0 4 0.0382 0.2397 0.6050 1
B B1 4 0.0390 0.2648 0.0961 1
B B2 4 0.1658 0.6658 0.5028 1
B B3 4 0.1686 0.1695 0.9964 1
B B4 4 0.3305 0.1654 0.5081 1
B B5 4 0.3332 0.3302 0.9920 1
B B6 4 0.4583 0.2622 0.4018 1
B B7 4 0.4641 0.2194 0.8891 1
B B8 2 0.0375 0.5000 0.3390 1
B B9 2 0.0407 0.0000 0.8359 1
B B10 2 0.1660 0.5000 0.6701 1
B B11 2 0.1679 0.0000 0.1655 1
B B12 2 0.3293 0.0000 0.3367 1
B B13 2 0.3347 0.5000 0.8272 1
B B14 2 0.4595 0.5000 0.1584 1
B B15 2 0.4631 0.0000 0.6838 1
O O16 2 0.0662 0.5000 0.1881 1
O O17 2 0.0730 0.0000 0.6905 1
O O18 2 0.4292 0.5000 0.3098 1
] | 0.0 | 0.022 | 0.0 | 0.0285 |
MP | Bi2B3HO8 | data_[Bi16B24H8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1060]
_cell_length_b [11.5549]
_cell_length_c [19.5919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Bi2B3HO8]
_chemical_formula_sum '[Bi16 B24 H8 O64]'
_cell_volume [1382.2995]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.2010 0.5949 0.3059 1
Bi Bi1 8 0.2090 0.6536 0.6783 1
B B2 8 0.0445 0.7048 0.4543 1
B B3 8 0.1433 0.1513 0.9373 1
B B4 8 0.2317 0.5774 0.0514 1
H H5 8 0.0373 0.5166 0.9376 1
O O6 8 0.0230 0.7113 0.2322 1
O O7 8 0.0374 0.7061 0.5237 1
O O8 8 0.0666 0.0917 0.8774 1
O O9 8 0.0816 0.5195 0.0913 1
O O10 8 0.0853 0.5154 0.7426 1
O O11 8 0.1133 0.1449 0.0849 1
O O12 8 0.1970 0.7415 0.9149 1
O O13 8 0.2356 0.5668 0.9818 1
] | 3.225 | 0.007 | 0.5655 | 0.0115 |
MP | KAuF6 | data_[K3Au3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8431]
_cell_length_b [7.8431]
_cell_length_c [7.4836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KAuF6]
_chemical_formula_sum '[K3 Au3 F18]'
_cell_volume [398.6728]
_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
[
K K0 3 0.0000 0.0000 0.5000 1
Au Au1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1046 0.5523 0.8244 1
] | 2.112 | 0.0 | 0.4673 | 0.0 |
MP | NaLa2Ti2MnO9 | data_[Na2La4Ti4Mn2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5395]
_cell_length_b [5.5435]
_cell_length_c [13.5731]
_cell_angle_alpha [89.5580]
_cell_angle_beta [89.5830]
_cell_angle_gamma [60.1482]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLa2Ti2MnO9]
_chemical_formula_sum '[Na2 La4 Ti4 Mn2 O18]'
_cell_volume [361.4828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1724 0.1655 0.9193 1
Na Na1 1 0.8364 0.8328 0.5838 1
La La2 1 0.1660 0.1628 0.4172 1
La La3 1 0.4985 0.4945 0.7473 1
La La4 1 0.5023 0.5050 0.2507 1
La La5 1 0.8292 0.8334 0.0777 1
Ti Ti6 1 0.1686 0.1659 0.6679 1
Ti Ti7 1 0.5008 0.5040 0.9976 1
Ti Ti8 1 0.5029 0.5049 0.5026 1
Ti Ti9 1 0.8371 0.8336 0.8322 1
Mn Mn10 1 0.1629 0.1668 0.1648 1
Mn Mn11 1 0.8304 0.8333 0.3362 1
O O12 1 0.0202 0.0225 0.7716 1
O O13 1 0.0285 0.5225 0.7394 1
O O14 1 0.1375 0.6441 0.9288 1
O O15 1 0.2030 0.6960 0.4030 1
O O16 1 0.3055 0.8123 0.5968 1
O O17 1 0.3089 0.3102 0.5600 1
O O18 1 0.3610 0.8468 0.0713 1
O O19 1 0.3626 0.3596 0.1064 1
O O20 1 0.4722 0.9754 0.2632 1
O O21 1 0.5217 0.0288 0.7383 1
O O22 1 0.6380 0.6472 0.8912 1
O O23 1 0.6490 0.1406 0.9287 1
O O24 1 0.6828 0.6895 0.4414 1
O O25 1 0.6853 0.2090 0.4025 1
O O26 1 0.8057 0.3175 0.5975 1
O O27 1 0.8391 0.3768 0.0736 1
O O28 1 0.9719 0.9764 0.2260 1
O O29 1 0.9771 0.4731 0.2649 1
] | 0.125 | 0.07 | 0.0763 | 0.0706 |
MP | Li5Mn5(SeO3)8 | data_[Li5Mn5Se8O24]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6672]
_cell_length_b [8.5217]
_cell_length_c [10.6444]
_cell_angle_alpha [73.7813]
_cell_angle_beta [88.4240]
_cell_angle_gamma [64.2802]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn5(SeO3)8]
_chemical_formula_sum '[Li5 Mn5 Se8 O24]'
_cell_volume [598.0991]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0578 0.6215 0.3318 1
Li Li1 1 0.2476 0.5462 0.0763 1
Li Li2 1 0.3476 0.5471 0.5807 1
Li Li3 1 0.6465 0.4575 0.4147 1
Li Li4 1 0.7482 0.4575 0.9284 1
Mn Mn5 1 0.0004 0.9993 0.0024 1
Mn Mn6 1 0.0017 0.9986 0.4979 1
Mn Mn7 1 0.0590 0.2876 0.2222 1
Mn Mn8 1 0.9387 0.7167 0.7798 1
Mn Mn9 1 0.9414 0.3786 0.6648 1
Se Se10 1 0.2643 0.2435 0.9333 1
Se Se11 1 0.2897 0.2132 0.5203 1
Se Se12 1 0.3159 0.8210 0.2643 1
Se Se13 1 0.3249 0.7410 0.7960 1
Se Se14 1 0.6757 0.2582 0.2038 1
Se Se15 1 0.6819 0.1772 0.7369 1
Se Se16 1 0.7131 0.7881 0.4742 1
Se Se17 1 0.7395 0.7534 0.0686 1
O O18 1 0.0377 0.4106 0.8500 1
O O19 1 0.0975 0.1600 0.5726 1
O O20 1 0.1224 0.8228 0.1754 1
O O21 1 0.1429 0.7526 0.9049 1
O O22 1 0.1913 0.7403 0.6627 1
O O23 1 0.1992 0.9942 0.3371 1
O O24 1 0.2153 0.3394 0.3587 1
O O25 1 0.2269 0.3795 0.5988 1
O O26 1 0.2305 0.0459 0.9772 1
O O27 1 0.2643 0.2914 0.0788 1
O O28 1 0.3557 0.6308 0.3903 1
O O29 1 0.4871 0.5189 0.8494 1
O O30 1 0.5141 0.4801 0.1496 1
O O31 1 0.6494 0.3684 0.6113 1
O O32 1 0.7339 0.7099 0.9206 1
O O33 1 0.7705 0.9542 0.0206 1
O O34 1 0.7754 0.6126 0.4079 1
O O35 1 0.7844 0.6633 0.6419 1
O O36 1 0.7987 0.0072 0.6635 1
O O37 1 0.8076 0.2601 0.3374 1
O O38 1 0.8579 0.2470 0.0949 1
O O39 1 0.8777 0.1767 0.8245 1
O O40 1 0.9025 0.8403 0.4273 1
O O41 1 0.9631 0.5875 0.1482 1
] | 0.868 | 0.0 | 0.2898 | 0.0 |
MP | SiMoP3O11 | data_[Si12Mo12P36O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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 [R-3c]
_cell_length_a [8.6353]
_cell_length_b [8.6353]
_cell_length_c [40.7321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SiMoP3O11]
_chemical_formula_sum '[Si12 Mo12 P36 O132]'
_cell_volume [2630.3938]
_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 0.0000 0.0000 0.0392 1
Mo Mo1 12 0.0000 0.0000 0.1595 1
P P2 36 0.0054 0.3028 0.7140 1
O O3 36 0.0393 0.1947 0.0527 1
O O4 36 0.0661 0.2203 0.3728 1
O O5 36 0.0902 0.2304 0.6908 1
O O6 18 0.0000 0.2221 0.7500 1
O O7 6 0.0000 0.0000 0.0000 1
] | 4.363 | 0.0 | 0.6392 | 0.0 |
MP | NaClO2 | data_[Na2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.8534]
_cell_length_b [6.4491]
_cell_length_c [6.7337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaClO2]
_chemical_formula_sum '[Na2 Cl2 O4]'
_cell_volume [152.1428]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0382 0.2529 0.0037 1
Cl Cl1 2 0.9976 0.2442 0.4312 1
O O2 2 0.9766 0.0461 0.2818 1
O O3 2 0.9855 0.4432 0.2884 1
] | 2.37 | 0.376 | 0.4933 | 0.2442 |
MP | Li4H6Os | data_[Li24H36Os6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.2764]
_cell_length_b [8.2764]
_cell_length_c [10.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Li4H6Os]
_chemical_formula_sum '[Li24 H36 Os6]'
_cell_volume [604.8373]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0000 0.4083 0.7500 1
Li Li1 6 0.0000 0.0000 0.2500 1
H H2 36 0.0490 0.1894 0.9016 1
Os Os3 6 0.0000 0.0000 0.0000 1
] | 2.691 | 0.0 | 0.5226 | 0.0 |
MP | Tm4MgS7 | data_[Tm8Mg2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4789]
_cell_length_b [3.7588]
_cell_length_c [11.3844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tm4MgS7]
_chemical_formula_sum '[Tm8 Mg2 S14]'
_cell_volume [516.2623]
_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
[
Tm Tm0 2 0.0001 0.0000 0.0046 1
Tm Tm1 2 0.1938 0.5000 0.8028 1
Tm Tm2 2 0.3068 0.0000 0.2029 1
Tm Tm3 2 0.3863 0.5000 0.5689 1
Mg Mg4 2 0.1144 0.0000 0.4213 1
S S5 2 0.0043 0.5000 0.4989 1
S S6 2 0.0379 0.0000 0.7849 1
S S7 2 0.1606 0.5000 0.0504 1
S S8 2 0.2349 0.5000 0.3527 1
S S9 2 0.2572 0.0000 0.6419 1
S S10 2 0.3404 0.0000 0.9487 1
S S11 2 0.4634 0.5000 0.2221 1
] | 1.102 | 0.035 | 0.3328 | 0.0411 |
MP | Nd2Ti12(CuO4)9 | data_[Nd2Ti12Cu9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5368]
_cell_length_b [10.5368]
_cell_length_c [6.4741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Nd2Ti12(CuO4)9]
_chemical_formula_sum '[Nd2 Ti12 Cu9 O36]'
_cell_volume [622.4849]
_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
[
Nd Nd0 2 0.3333 0.6667 0.8290 1
Ti Ti1 6 0.1577 0.3179 0.6631 1
Ti Ti2 3 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.3333 0.6667 0.3404 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Cu Cu5 6 0.1672 0.8324 0.1638 1
Cu Cu6 3 0.0000 0.5000 0.5000 1
O O7 6 0.0176 0.1638 0.8291 1
O O8 6 0.0436 0.2680 0.4131 1
O O9 6 0.0744 0.4490 0.7509 1
O O10 6 0.1158 0.7079 0.9154 1
O O11 6 0.1748 0.5250 0.1496 1
O O12 6 0.1922 0.6841 0.5146 1
] | 0.09 | 0.052 | 0.0594 | 0.056 |
MP | Ba2SmMoO6 | data_[Ba4Sm2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.1266]
_cell_length_b [6.1266]
_cell_length_c [8.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2SmMoO6]
_chemical_formula_sum '[Ba4 Sm2 Mo2 O12]'
_cell_volume [319.5505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2175 0.7473 0.5000 1
O O4 4 0.0000 0.0000 0.2712 1
] | 0.909 | 0.0 | 0.2978 | 0.0 |
MP | Li2ZnGeO4 | data_[Li4Zn2Ge2O8]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1223]
_cell_length_b [5.5012]
_cell_length_c [8.2174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2ZnGeO4]
_chemical_formula_sum '[Li4 Zn2 Ge2 O8]'
_cell_volume [181.5903]
_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 0.5015 0.1628 0.5001 1
Li Li1 2 0.7529 0.3282 0.2518 1
Zn Zn2 2 0.2476 0.3326 0.7479 1
Ge Ge3 2 0.9964 0.1697 0.0004 1
O O4 2 0.1096 0.1368 0.5011 1
O O5 2 0.3375 0.3219 0.2281 1
O O6 2 0.6473 0.1767 0.9995 1
O O7 2 0.8811 0.3212 0.7720 1
] | 3.105 | 0.0 | 0.5564 | 0.0 |
MP | InP | data_[In2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2105]
_cell_length_b [4.2105]
_cell_length_c [6.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [InP]
_chemical_formula_sum '[In2 P2]'
_cell_volume [105.9683]
_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
[
In In0 2 0.3333 0.6667 0.0000 1
P P1 2 0.3333 0.6667 0.3750 1
] | 0.528 | 0.004 | 0.2125 | 0.0073 |
MP | NaAg(CO2)2 | data_[Na2Ag2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
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 [3.6338]
_cell_length_b [5.1724]
_cell_length_c [10.9233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaAg(CO2)2]
_chemical_formula_sum '[Na2 Ag2 C4 O8]'
_cell_volume [205.0144]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3044 0.9317 0.1009 1
Ag Ag1 2 0.3964 0.5511 0.5803 1
C C2 2 0.0702 0.5538 0.3057 1
C C3 2 0.1408 0.9520 0.8140 1
O O4 2 0.0439 0.4219 0.4036 1
O O5 2 0.1577 0.1043 0.9055 1
O O6 2 0.2555 0.7589 0.2954 1
O O7 2 0.2732 0.7263 0.8110 1
] | 2.539 | 0.135 | 0.5091 | 0.1166 |
MP | YAuO2 | data_[Y2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5947]
_cell_length_b [3.5947]
_cell_length_c [12.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YAuO2]
_chemical_formula_sum '[Y2 Au2 O4]'
_cell_volume [136.4563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4179 1
] | 2.686 | 0.002 | 0.5222 | 0.0042 |
MP | WCl2 | data_[W24Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.4253]
_cell_length_b [11.4947]
_cell_length_c [11.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [WCl2]
_chemical_formula_sum '[W24 Cl48]'
_cell_volume [1909.6096]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 8 0.0000 0.0651 0.8518 1
W W1 8 0.0000 0.1485 0.0649 1
W W2 8 0.1294 0.5000 0.5000 1
Cl Cl3 16 0.1228 0.0801 0.2031 1
Cl Cl4 16 0.1230 0.2034 0.9201 1
Cl Cl5 8 0.0000 0.1463 0.6467 1
Cl Cl6 8 0.2044 0.0000 0.5000 1
] | 2.822 | 0.0 | 0.5338 | 0.0 |
MP | NaUBO5 | data_[Na4U4B4O20]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.9279]
_cell_length_b [10.8206]
_cell_length_c [6.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaUBO5]
_chemical_formula_sum '[Na4 U4 B4 O20]'
_cell_volume [442.6613]
_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 0.3976 0.2500 0.0000 1
U U1 4 0.0975 0.5676 0.2500 1
B B2 4 0.1962 0.6486 0.7500 1
O O3 8 0.1281 0.5886 0.5824 1
O O4 4 0.1527 0.1712 0.2500 1
O O5 4 0.3134 0.7416 0.2500 1
O O6 4 0.3409 0.0380 0.7500 1
] | 1.93 | 0.0 | 0.4473 | 0.0 |
MP | Cs2TlSbBr6 | data_[Cs8Tl4Sb4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9695]
_cell_length_b [11.9695]
_cell_length_c [11.9695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlSbBr6]
_chemical_formula_sum '[Cs8 Tl4 Sb4 Br24]'
_cell_volume [1714.8506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2355 1
] | 1.229 | 0.015 | 0.3537 | 0.021 |
MP | LiDySe2 | data_[Li1Dy1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0896]
_cell_length_b [4.0896]
_cell_length_c [5.5701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiDySe2]
_chemical_formula_sum '[Li1 Dy1 Se2]'
_cell_volume [93.1592]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Dy Dy1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
] | 0.141 | 0.084 | 0.0835 | 0.0813 |
MP | K3Bi5(PO4)6 | data_[K12Bi20P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8397]
_cell_length_b [7.0556]
_cell_length_c [18.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Bi5(PO4)6]
_chemical_formula_sum '[K12 Bi20 P24 O96]'
_cell_volume [2185.1307]
_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 0.0778 0.4007 0.5699 1
K K1 4 0.0000 0.3131 0.7500 1
Bi Bi2 8 0.1372 0.0992 0.9715 1
Bi Bi3 8 0.2246 0.3914 0.2956 1
Bi Bi4 4 0.0000 0.1473 0.2500 1
P P5 8 0.0725 0.0813 0.1182 1
P P6 8 0.1299 0.4132 0.4088 1
P P7 8 0.2155 0.1028 0.8488 1
O O8 8 0.0016 0.0475 0.6187 1
O O9 8 0.0557 0.1909 0.0430 1
O O10 8 0.0816 0.3785 0.3179 1
O O11 8 0.0908 0.2233 0.1869 1
O O12 8 0.0928 0.4001 0.9246 1
O O13 8 0.1188 0.2522 0.4572 1
O O14 8 0.1267 0.0506 0.8381 1
O O15 8 0.1459 0.0552 0.6298 1
O O16 8 0.2128 0.2632 0.7909 1
O O17 8 0.2197 0.4334 0.4154 1
O O18 8 0.2400 0.3418 0.0657 1
O O19 8 0.2408 0.4338 0.6732 1
] | 4.093 | 0.003 | 0.6234 | 0.0058 |
MP | Fe2CuAs2(HO5)2 | data_[Fe16Cu8As16H16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8571]
_cell_length_b [13.6453]
_cell_length_c [14.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Fe2CuAs2(HO5)2]
_chemical_formula_sum '[Fe16 Cu8 As16 H16 O80]'
_cell_volume [1556.0138]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0421 0.5053 0.2383 1
Fe Fe1 8 0.2177 0.2433 0.9958 1
Cu Cu2 8 0.1389 0.6221 0.6317 1
As As3 8 0.0185 0.7472 0.3052 1
As As4 8 0.2374 0.0090 0.4416 1
H H5 8 0.0221 0.7125 0.1108 1
H H6 8 0.2302 0.0641 0.0882 1
O O7 8 0.0006 0.1465 0.7600 1
O O8 8 0.0251 0.6529 0.2274 1
O O9 8 0.0266 0.7417 0.5573 1
O O10 8 0.0485 0.5065 0.8893 1
O O11 8 0.0840 0.5075 0.3763 1
O O12 8 0.1609 0.2429 0.1279 1
O O13 8 0.1982 0.7457 0.8719 1
O O14 8 0.2242 0.5057 0.6933 1
O O15 8 0.2346 0.1090 0.5144 1
O O16 8 0.2355 0.0902 0.0216 1
] | 0.762 | 0.295 | 0.2679 | 0.2063 |
MP | Al2Te2Cl7 | data_[Al8Te8Cl28]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5507]
_cell_length_b [11.4748]
_cell_length_c [13.7394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2Te2Cl7]
_chemical_formula_sum '[Al8 Te8 Cl28]'
_cell_volume [1502.1067]
_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 0.1180 0.6774 0.2045 1
Al Al1 4 0.2608 0.0823 0.3440 1
Te Te2 4 0.3241 0.0648 0.9493 1
Te Te3 4 0.4332 0.6537 0.4651 1
Cl Cl4 4 0.0302 0.0318 0.3527 1
Cl Cl5 4 0.0418 0.6672 0.6360 1
Cl Cl6 4 0.1099 0.6681 0.3614 1
Cl Cl7 4 0.2754 0.2161 0.2385 1
Cl Cl8 4 0.3168 0.6229 0.1616 1
Cl Cl9 4 0.3171 0.1468 0.4891 1
Cl Cl10 4 0.3624 0.5756 0.8105 1
] | 1.45 | 0.003 | 0.3867 | 0.0058 |
MP | Gd2Be2SiO7 | data_[Gd4Be4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4064]
_cell_length_b [7.4064]
_cell_length_c [4.8377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Gd2Be2SiO7]
_chemical_formula_sum '[Gd4 Be4 Si2 O14]'
_cell_volume [265.3759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1597 0.3403 0.5083 1
Be Be1 4 0.1357 0.6357 0.0393 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0793 0.8362 0.1952 1
O O4 4 0.1406 0.6406 0.7108 1
O O5 2 0.0000 0.5000 0.1794 1
] | 3.315 | 0.0 | 0.5721 | 0.0 |
MP | Rb2Pd(NO3)4 | data_[Rb4Pd2N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
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 [8.0371]
_cell_length_b [8.1716]
_cell_length_c [9.9754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Pd(NO3)4]
_chemical_formula_sum '[Rb4 Pd2 N8 O24]'
_cell_volume [644.5548]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3408 0.0705 0.1780 1
Pd Pd1 2 0.0000 0.0000 0.5000 1
N N2 4 0.1656 0.0461 0.7835 1
N N3 4 0.3238 0.6549 0.9816 1
O O4 4 0.0639 0.5592 0.3066 1
O O5 4 0.1580 0.1060 0.6585 1
O O6 4 0.2053 0.5572 0.9159 1
O O7 4 0.2818 0.1046 0.8710 1
O O8 4 0.3083 0.7158 0.0929 1
O O9 4 0.4473 0.6782 0.9237 1
] | 1.829 | 0.0 | 0.4356 | 0.0 |
MP | BaTm2NiO5 | data_[Ba4Tm8Ni4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2447]
_cell_length_b [5.6757]
_cell_length_c [7.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTm2NiO5]
_chemical_formula_sum '[Ba4 Tm8 Ni4 O20]'
_cell_volume [487.1862]
_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 0.0979 0.7500 0.0754 1
Tm Tm1 4 0.0738 0.2500 0.3984 1
Tm Tm2 4 0.2085 0.7500 0.6194 1
Ni Ni3 4 0.1557 0.2500 0.8026 1
O O4 8 0.0658 0.0022 0.6649 1
O O5 8 0.2253 0.0004 0.3615 1
O O6 4 0.1036 0.2500 0.0755 1
] | 1.539 | 0.004 | 0.399 | 0.0073 |
MP | Cs3NaLi2(BO3)2 | data_[Cs6Na2Li4B4O12]
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
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8149]
_cell_length_b [7.4180]
_cell_length_c [10.3973]
_cell_angle_alpha [96.6086]
_cell_angle_beta [101.4888]
_cell_angle_gamma [103.8684]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3NaLi2(BO3)2]
_chemical_formula_sum '[Cs6 Na2 Li4 B4 O12]'
_cell_volume [492.6924]
_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 0.1831 0.3037 0.4829 1
Cs Cs1 2 0.2141 0.2258 0.1291 1
Cs Cs2 2 0.3530 0.7312 0.0756 1
Na Na3 2 0.3270 0.8265 0.4163 1
Li Li4 2 0.2023 0.0897 0.7639 1
Li Li5 2 0.2262 0.5980 0.7588 1
B B6 2 0.0323 0.3133 0.7815 1
B B7 2 0.3493 0.8686 0.6866 1
O O8 2 0.0684 0.5533 0.2606 1
O O9 2 0.0723 0.8784 0.2375 1
O O10 2 0.2480 0.3694 0.8375 1
O O11 2 0.3066 0.8749 0.8148 1
O O12 2 0.3475 0.0250 0.6243 1
O O13 2 0.3780 0.7027 0.6256 1
] | 3.614 | 0.0 | 0.593 | 0.0 |
MP | K12Mo4S11Cl4O5 | data_[K12Mo4S11Cl4O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3532]
_cell_length_b [12.5789]
_cell_length_c [12.7028]
_cell_angle_alpha [90.0113]
_cell_angle_beta [90.4390]
_cell_angle_gamma [90.5466]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K12Mo4S11Cl4O5]
_chemical_formula_sum '[K12 Mo4 S11 Cl4 O5]'
_cell_volume [1015.0807]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0785 0.9984 0.4792 1
K K1 1 0.0793 0.4980 0.0205 1
K K2 1 0.0967 0.7347 0.7675 1
K K3 1 0.0972 0.2350 0.7330 1
K K4 1 0.4647 0.9894 0.2045 1
K K5 1 0.4653 0.4897 0.2961 1
K K6 1 0.5355 0.4900 0.7958 1
K K7 1 0.5360 0.9891 0.7036 1
K K8 1 0.9029 0.2349 0.2331 1
K K9 1 0.9050 0.7347 0.2692 1
K K10 1 0.9206 0.9978 0.9796 1
K K11 1 0.9243 0.5017 0.5198 1
Mo Mo12 1 0.4965 0.7378 0.5014 1
Mo Mo13 1 0.4982 0.2422 0.9946 1
Mo Mo14 1 0.5020 0.2425 0.4949 1
Mo Mo15 1 0.5022 0.7425 0.0055 1
S S16 1 0.1504 0.2250 0.0040 1
S S17 1 0.4042 0.2218 0.3276 1
S S18 1 0.4048 0.7217 0.1722 1
S S19 1 0.4205 0.9056 0.9520 1
S S20 1 0.4208 0.4057 0.5479 1
S S21 1 0.5732 0.9050 0.4515 1
S S22 1 0.5803 0.4059 0.0481 1
S S23 1 0.5891 0.7208 0.6715 1
S S24 1 0.5950 0.2217 0.8279 1
S S25 1 0.8494 0.7252 0.9961 1
S S26 1 0.8495 0.2254 0.5043 1
Cl Cl27 1 0.0246 0.4826 0.7681 1
Cl Cl28 1 0.0252 0.9817 0.7308 1
Cl Cl29 1 0.9759 0.9821 0.2316 1
Cl Cl30 1 0.9763 0.4827 0.2688 1
O O31 1 0.2217 0.7151 0.4873 1
O O32 1 0.3714 0.6473 0.9252 1
O O33 1 0.3721 0.1476 0.5748 1
O O34 1 0.6275 0.1477 0.0749 1
O O35 1 0.6425 0.6466 0.4241 1
] | 2.397 | 0.146 | 0.4959 | 0.1236 |
MP | Li12VCo3P4(CO7)4 | data_[Li12V1Co3P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
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 [Pm]
_cell_length_a [8.4479]
_cell_length_b [6.5159]
_cell_length_c [9.9989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12VCo3P4(CO7)4]
_chemical_formula_sum '[Li12 V1 Co3 P4 C4 O28]'
_cell_volume [548.0625]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2771 0.2728 0.8759 1
Li Li1 2 0.2779 0.2736 0.3722 1
Li Li2 2 0.7231 0.2312 0.6255 1
Li Li3 2 0.7237 0.2293 0.1260 1
Li Li4 1 0.0984 0.5000 0.1158 1
Li Li5 1 0.0997 0.5000 0.6158 1
Li Li6 1 0.9005 0.0000 0.8844 1
Li Li7 1 0.9027 0.0000 0.3850 1
V V8 1 0.3288 0.0000 0.6039 1
Co Co9 1 0.3318 0.0000 0.1055 1
Co Co10 1 0.6683 0.5000 0.3948 1
Co Co11 1 0.6685 0.5000 0.8939 1
P P12 1 0.4122 0.5000 0.6390 1
P P13 1 0.4131 0.5000 0.1386 1
P P14 1 0.5876 0.0000 0.8611 1
P P15 1 0.5887 0.0000 0.3607 1
C C16 1 0.0343 0.0000 0.6522 1
C C17 1 0.0376 0.0000 0.1508 1
C C18 1 0.9630 0.5000 0.8496 1
C C19 1 0.9631 0.5000 0.3493 1
O O20 2 0.3065 0.3169 0.5857 1
O O21 2 0.3085 0.3136 0.0875 1
O O22 2 0.6911 0.1870 0.9125 1
O O23 2 0.6927 0.1865 0.4127 1
O O24 1 0.0726 0.0000 0.5290 1
O O25 1 0.0728 0.0000 0.0278 1
O O26 1 0.1090 0.5000 0.3184 1
O O27 1 0.1091 0.5000 0.8187 1
O O28 1 0.1498 0.0000 0.7482 1
O O29 1 0.1549 0.0000 0.2457 1
O O30 1 0.4212 0.0000 0.9140 1
O O31 1 0.4218 0.0000 0.4119 1
O O32 1 0.4340 0.5000 0.2958 1
O O33 1 0.4344 0.5000 0.7961 1
O O34 1 0.5667 0.0000 0.2039 1
O O35 1 0.5690 0.0000 0.7044 1
O O36 1 0.5789 0.5000 0.5871 1
O O37 1 0.5793 0.5000 0.0864 1
O O38 1 0.8458 0.5000 0.7548 1
O O39 1 0.8460 0.5000 0.2546 1
O O40 1 0.8883 0.0000 0.6802 1
O O41 1 0.8915 0.0000 0.1816 1
O O42 1 0.9278 0.5000 0.4726 1
O O43 1 0.9279 0.5000 0.9727 1
] | 0.78 | 0.055 | 0.2718 | 0.0585 |
MP | FeBi25O39 | data_[Fe1Bi25O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9700]
_cell_length_b [8.9714]
_cell_length_c [14.6116]
_cell_angle_alpha [90.1827]
_cell_angle_beta [90.0810]
_cell_angle_gamma [109.5652]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeBi25O39]
_chemical_formula_sum '[Fe1 Bi25 O39]'
_cell_volume [1107.9549]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5003 0.5016 0.5000 1
Bi Bi1 1 0.0229 0.3269 0.1672 1
Bi Bi2 1 0.0827 0.9426 0.2491 1
Bi Bi3 1 0.0897 0.2763 0.4163 1
Bi Bi4 1 0.1723 0.4917 0.6472 1
Bi Bi5 1 0.2309 0.7353 0.0761 1
Bi Bi6 1 0.2342 0.3886 0.9079 1
Bi Bi7 1 0.2419 0.7360 0.4304 1
Bi Bi8 1 0.2789 0.0881 0.5800 1
Bi Bi9 1 0.3325 0.0247 0.8303 1
Bi Bi10 1 0.3934 0.2329 0.0965 1
Bi Bi11 1 0.4441 0.5795 0.2568 1
Bi Bi12 1 0.4859 0.1611 0.3474 1
Bi Bi13 1 0.5295 0.8298 0.6595 1
Bi Bi14 1 0.5656 0.7678 0.9175 1
Bi Bi15 1 0.5792 0.4451 0.7444 1
Bi Bi16 1 0.6531 0.9867 0.1558 1
Bi Bi17 1 0.7329 0.2526 0.5655 1
Bi Bi18 1 0.7334 0.9012 0.4063 1
Bi Bi19 1 0.7338 0.2346 0.9292 1
Bi Bi20 1 0.7729 0.5808 0.0858 1
Bi Bi21 1 0.8305 0.5251 0.3374 1
Bi Bi22 1 0.9008 0.7301 0.5944 1
Bi Bi23 1 0.9371 0.0902 0.7396 1
Bi Bi24 1 0.9823 0.9796 0.9850 1
Bi Bi25 1 0.9920 0.6402 0.8415 1
O O26 1 0.0012 0.7377 0.3832 1
O O27 1 0.0058 0.2227 0.0012 1
O O28 1 0.0197 0.2534 0.6294 1
O O29 1 0.0439 0.9289 0.6915 1
O O30 1 0.0604 0.4347 0.8234 1
O O31 1 0.0743 0.4298 0.3105 1
O O32 1 0.1177 0.5004 0.5005 1
O O33 1 0.1837 0.1843 0.8131 1
O O34 1 0.1913 0.1914 0.1942 1
O O35 1 0.2041 0.8214 0.5608 1
O O36 1 0.2230 0.0029 0.0051 1
O O37 1 0.2342 0.4962 0.1187 1
O O38 1 0.2512 0.0130 0.3726 1
O O39 1 0.3164 0.7026 0.9430 1
O O40 1 0.3896 0.3966 0.6079 1
O O41 1 0.3952 0.3940 0.3923 1
O O42 1 0.4268 0.5479 0.8112 1
O O43 1 0.4297 0.0768 0.6896 1
O O44 1 0.4377 0.0603 0.1800 1
O O45 1 0.4971 0.2383 0.8804 1
O O46 1 0.5018 0.1189 0.5005 1
O O47 1 0.5021 0.7166 0.5032 1
O O48 1 0.5064 0.7507 0.1315 1
O O49 1 0.5494 0.4292 0.1915 1
O O50 1 0.5602 0.9417 0.3213 1
O O51 1 0.5693 0.9263 0.8106 1
O O52 1 0.6292 0.9988 0.9995 1
O O53 1 0.6922 0.6925 0.6910 1
O O54 1 0.6924 0.6914 0.3107 1
O O55 1 0.7010 0.3198 0.0595 1
O O56 1 0.7141 0.4961 0.5033 1
O O57 1 0.7440 0.0056 0.6206 1
O O58 1 0.7516 0.5140 0.8664 1
O O59 1 0.8225 0.2052 0.4398 1
O O60 1 0.8937 0.8948 0.1159 1
O O61 1 0.9282 0.5670 0.1915 1
O O62 1 0.9316 0.0486 0.3125 1
O O63 1 0.9454 0.5598 0.6807 1
O O64 1 0.9980 0.6296 0.9994 1
] | 2.228 | 0.025 | 0.4793 | 0.0315 |
MP | Sm4MgPt | data_[Sm64Mg16Pt16]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [14.1145]
_cell_length_b [14.1145]
_cell_length_c [14.1145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sm4MgPt]
_chemical_formula_sum '[Sm64 Mg16 Pt16]'
_cell_volume [2811.8996]
_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
[
Sm Sm0 24 0.0000 0.0000 0.1843 1
Sm Sm1 24 0.0607 0.2500 0.7500 1
Sm Sm2 16 0.0979 0.4021 0.0979 1
Mg Mg3 16 0.1701 0.1701 0.1701 1
Pt Pt4 16 0.1078 0.1078 0.6078 1
] | 0.038 | 0.0 | 0.0304 | 0.0 |
MP | Sm2SiTeO4 | data_[Sm8Si4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8936]
_cell_length_b [6.3948]
_cell_length_c [8.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2SiTeO4]
_chemical_formula_sum '[Sm8 Si4 Te4 O16]'
_cell_volume [548.1530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1080 0.1539 0.6954 1
Sm Sm1 4 0.3452 0.6961 0.8362 1
Si Si2 4 0.1249 0.6910 0.5561 1
Te Te3 4 0.4113 0.2139 0.8798 1
O O4 4 0.0220 0.1962 0.4232 1
O O5 4 0.1249 0.6342 0.3728 1
O O6 4 0.1605 0.5070 0.6828 1
O O7 4 0.2475 0.6341 0.0910 1
] | 1.858 | 0.007 | 0.439 | 0.0115 |
MP | CdI2 | data_[Cd5I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3303]
_cell_length_b [4.3303]
_cell_length_c [37.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd5 I10]'
_cell_volume [601.7272]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2 0.0000 0.0000 0.4000 1
Cd Cd1 2 0.3333 0.6667 0.2000 1
Cd Cd2 1 0.0000 0.0000 0.0000 1
I I3 2 0.0000 0.0000 0.2466 1
I I4 2 0.3333 0.6667 0.4467 1
I I5 2 0.3333 0.6667 0.0467 1
I I6 2 0.3333 0.6667 0.6466 1
I I7 2 0.3333 0.6667 0.8467 1
] | 2.264 | 0.0 | 0.4829 | 0.0 |
MP | Nd5As4(ClO4)3 | data_[Nd10As8Cl6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.4195]
_cell_length_b [5.4894]
_cell_length_c [17.0124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Nd5As4(ClO4)3]
_chemical_formula_sum '[Nd10 As8 Cl6 O24]'
_cell_volume [809.2123]
_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
[
Nd Nd0 4 0.1634 0.2560 0.4682 1
Nd Nd1 4 0.4957 0.2354 0.4143 1
Nd Nd2 2 0.5000 0.2919 0.7500 1
As As3 4 0.2292 0.2616 0.1382 1
As As4 4 0.2433 0.2367 0.8503 1
Cl Cl5 4 0.0033 0.2463 0.5800 1
Cl Cl6 2 0.0000 0.2523 0.2500 1
O O7 4 0.3108 0.4866 0.0969 1
O O8 4 0.3159 0.0007 0.4454 1
O O9 4 0.3200 0.0058 0.1207 1
O O10 4 0.3277 0.4885 0.9363 1
O O11 4 0.3624 0.3478 0.2579 1
O O12 4 0.4067 0.1728 0.8445 1
] | 3.718 | 0.0 | 0.5999 | 0.0 |
MP | VFeP2(O4F)2 | data_[V1Fe1P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1123]
_cell_length_b [5.2801]
_cell_length_c [7.3825]
_cell_angle_alpha [109.2306]
_cell_angle_beta [107.1826]
_cell_angle_gamma [94.5551]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VFeP2(O4F)2]
_chemical_formula_sum '[V1 Fe1 P2 O8 F2]'
_cell_volume [176.2793]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
P P2 2 0.4176 0.1152 0.7516 1
O O3 2 0.2535 0.1344 0.9039 1
O O4 2 0.2629 0.8214 0.1174 1
O O5 2 0.3385 0.8250 0.5936 1
O O6 2 0.3551 0.3367 0.6655 1
F F7 2 0.1400 0.3104 0.2464 1
] | 1.292 | 0.04 | 0.3635 | 0.0456 |
MP | Rb2PdCl4 | data_[Rb2Pd1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.3125]
_cell_length_b [7.3125]
_cell_length_c [4.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2PdCl4]
_chemical_formula_sum '[Rb2 Pd1 Cl4]'
_cell_volume [240.7832]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2261 0.2261 0.0000 1
] | 1.748 | 0.0 | 0.4258 | 0.0 |
MP | Rb2Fe2(PO4)3 | data_[Rb8Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [P2_13]
_cell_length_a [10.0997]
_cell_length_b [10.0997]
_cell_length_c [10.0997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Fe2(PO4)3]
_chemical_formula_sum '[Rb8 Fe8 P12 O48]'
_cell_volume [1030.2190]
_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 0.0410 0.0410 0.0410 1
Rb Rb1 4 0.1834 0.3166 0.6834 1
Fe Fe2 4 0.1048 0.8952 0.3952 1
Fe Fe3 4 0.1616 0.6616 0.8384 1
P P4 12 0.0253 0.2089 0.3753 1
O O5 12 0.0068 0.5519 0.7708 1
O O6 12 0.0171 0.0622 0.3301 1
O O7 12 0.0429 0.7976 0.2292 1
O O8 12 0.1014 0.8294 0.7495 1
] | 0.39 | 0.167 | 0.1736 | 0.1366 |
MP | MoO3 | data_[Mo8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4368]
_cell_length_b [7.7958]
_cell_length_c [10.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoO3]
_chemical_formula_sum '[Mo8 O24]'
_cell_volume [464.2815]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.0348 0.0330 0.2854 1
Mo Mo1 4 0.4652 0.5353 0.7159 1
O O2 4 0.0113 0.7414 0.7331 1
O O3 4 0.2277 0.0279 0.7286 1
O O4 4 0.2285 0.0276 0.2276 1
O O5 4 0.2722 0.5244 0.4978 1
O O6 4 0.2766 0.0056 0.5021 1
O O7 4 0.4711 0.7411 0.2510 1
] | 1.371 | 0.0 | 0.3753 | 0.0 |
MP | In5AgSe8 | data_[In5Ag1Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.9005]
_cell_length_b [5.9005]
_cell_length_c [12.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [In5AgSe8]
_chemical_formula_sum '[In5 Ag1 Se8]'
_cell_volume [419.4856]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.5000 0.2544 1
In In1 1 0.5000 0.5000 0.0000 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
Se Se3 4 0.2269 0.2269 0.1127 1
Se Se4 4 0.2728 0.2728 0.6179 1
] | 0.258 | 0.002 | 0.1301 | 0.0042 |
MP | Ba3ZnB5PO14 | data_[Ba6Zn2B10P2O28]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.4912]
_cell_length_b [7.1835]
_cell_length_c [8.3228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba3ZnB5PO14]
_chemical_formula_sum '[Ba6 Zn2 B10 P2 O28]'
_cell_volume [627.2350]
_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 0.2304 0.4367 0.9387 1
Ba Ba1 2 0.0000 0.0270 0.7253 1
Zn Zn2 2 0.0000 0.2405 0.3317 1
B B3 4 0.1225 0.8985 0.1746 1
B B4 4 0.2367 0.0521 0.4251 1
B B5 2 0.0000 0.5944 0.1610 1
P P6 2 0.0000 0.5646 0.6611 1
O O7 4 0.1154 0.6898 0.1590 1
O O8 4 0.1228 0.6793 0.7008 1
O O9 4 0.1533 0.1889 0.4625 1
O O10 4 0.1552 0.9860 0.0177 1
O O11 4 0.2266 0.9296 0.2945 1
O O12 2 0.0000 0.3886 0.7703 1
O O13 2 0.0000 0.4055 0.1433 1
O O14 2 0.0000 0.5199 0.4790 1
O O15 2 0.0000 0.9711 0.2316 1
] | 4.841 | 0.0 | 0.665 | 0.0 |
MP | V2(OF)3 | data_[V6O9F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1864]
_cell_length_b [5.2003]
_cell_length_c [13.2488]
_cell_angle_alpha [88.5424]
_cell_angle_beta [89.3162]
_cell_angle_gamma [60.5642]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2(OF)3]
_chemical_formula_sum '[V6 O9 F9]'
_cell_volume [311.1044]
_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
[
V V0 1 0.0389 0.9698 0.0088 1
V V1 1 0.3078 0.3326 0.3404 1
V V2 1 0.3405 0.3076 0.8392 1
V V3 1 0.6322 0.6983 0.6807 1
V V4 1 0.6987 0.6820 0.1678 1
V V5 1 0.9541 0.9893 0.4998 1
O O6 1 0.1004 0.2478 0.4169 1
O O7 1 0.2495 0.0965 0.9145 1
O O8 1 0.3269 0.7550 0.0833 1
O O9 1 0.4313 0.5771 0.7466 1
O O10 1 0.5846 0.9926 0.7464 1
O O11 1 0.6763 0.0862 0.4177 1
O O12 1 0.7437 0.9055 0.0829 1
O O13 1 0.9149 0.7563 0.5810 1
O O14 1 0.9888 0.5860 0.2457 1
F F15 1 0.0028 0.4149 0.7426 1
F F16 1 0.0737 0.6773 0.9114 1
F F17 1 0.2562 0.6795 0.4168 1
F F18 1 0.3457 0.9095 0.5801 1
F F19 1 0.4088 0.9960 0.2478 1
F F20 1 0.5733 0.4203 0.2477 1
F F21 1 0.6744 0.2556 0.9174 1
F F22 1 0.7629 0.3248 0.5805 1
F F23 1 0.9136 0.3396 0.0839 1
] | 1.548 | 0.017 | 0.4002 | 0.0232 |
MP | CsNdS2 | data_[Cs3Nd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2551]
_cell_length_b [4.2551]
_cell_length_c [24.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsNdS2]
_chemical_formula_sum '[Cs3 Nd3 S6]'
_cell_volume [380.7979]
_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
[
Cs Cs0 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 0.2288 1
] | 2.15 | 0.002 | 0.4712 | 0.0042 |
MP | CaBePO4F | data_[Ca4Be4P4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8215]
_cell_length_b [7.7513]
_cell_length_c [9.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBePO4F]
_chemical_formula_sum '[Ca4 Be4 P4 O16 F4]'
_cell_volume [366.6607]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0041 0.1111 0.6692 1
Be Be1 4 0.4585 0.0864 0.1626 1
P P2 4 0.4726 0.7305 0.0813 1
O O3 4 0.2436 0.6035 0.0398 1
O O4 4 0.3230 0.1547 0.3077 1
O O5 4 0.3398 0.6066 0.6470 1
O O6 4 0.3530 0.2177 0.0442 1
F F7 4 0.2147 0.5919 0.3250 1
] | 6.107 | 0.006 | 0.7236 | 0.0101 |
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