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 | Hf2MnRe | data_[Hf4Mn2Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8526]
_cell_length_b [11.4157]
_cell_length_c [16.1294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2MnRe]
_chemical_formula_sum '[Hf4 Mn2 Re2]'
_cell_volume [1814.1343]
_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
[
Hf Hf0 4 0.2359 0.5000 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.075 | 4.227 | 0.0516 | 0.9106 |
MP | Ca3Mn4O8 | data_[Ca12Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [11.2757]
_cell_length_b [6.0952]
_cell_length_c [11.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ca3Mn4O8]
_chemical_formula_sum '[Ca12 Mn16 O32]'
_cell_volume [805.8525]
_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 2 0.0055 0.4901 0.7626 1
Ca Ca1 2 0.0175 0.0005 0.7626 1
Ca Ca2 2 0.2409 0.2561 0.4820 1
Ca Ca3 2 0.5089 0.0108 0.2613 1
Ca Ca4 2 0.5209 0.4956 0.2620 1
Ca Ca5 2 0.7384 0.2376 0.9837 1
Mn Mn6 2 0.0295 0.2592 0.0290 1
Mn Mn7 2 0.2676 0.4864 0.7315 1
Mn Mn8 2 0.2690 0.0155 0.2073 1
Mn Mn9 2 0.4478 0.2591 0.9869 1
Mn Mn10 2 0.5151 0.2463 0.5243 1
Mn Mn11 2 0.7668 0.0099 0.2311 1
Mn Mn12 2 0.7678 0.4809 0.7052 1
Mn Mn13 2 0.9623 0.2414 0.4973 1
O O14 2 0.0768 0.4636 0.4388 1
O O15 2 0.0810 0.0233 0.4461 1
O O16 2 0.1449 0.2791 0.1838 1
O O17 2 0.1556 0.2559 0.6866 1
O O18 2 0.3549 0.2700 0.3053 1
O O19 2 0.3681 0.2635 0.8132 1
O O20 2 0.3941 0.0208 0.5789 1
O O21 2 0.3957 0.4671 0.5876 1
O O22 2 0.5820 0.0026 0.4399 1
O O23 2 0.5846 0.4976 0.4468 1
O O24 2 0.6409 0.2250 0.6900 1
O O25 2 0.6574 0.2408 0.1821 1
O O26 2 0.8548 0.2288 0.8085 1
O O27 2 0.8690 0.2377 0.3038 1
O O28 2 0.8900 0.0003 0.0845 1
O O29 2 0.8915 0.4944 0.5771 1
] | 0.433 | 0.158 | 0.1863 | 0.1311 |
MP | SeBr2 | data_[Se2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.1837]
_cell_length_b [8.1837]
_cell_length_c [3.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SeBr2]
_chemical_formula_sum '[Se2 Br4]'
_cell_volume [245.9609]
_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
[
Se Se0 2 0.0000 0.0000 0.0000 1
Br Br1 4 0.1620 0.8380 0.5000 1
] | 0.822 | 0.167 | 0.2805 | 0.1366 |
MP | VO2 | data_[V6O12]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9951]
_cell_length_b [5.0193]
_cell_length_c [9.1506]
_cell_angle_alpha [92.2197]
_cell_angle_beta [90.6272]
_cell_angle_gamma [111.1151]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V6 O12]'
_cell_volume [213.7799]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0697 0.4452 0.2608 1
V V1 2 0.4207 0.0696 0.2394 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.5000 0.5000 0.5000 1
O O4 2 0.1044 0.7700 0.1365 1
O O5 2 0.1987 0.2013 0.3841 1
O O6 2 0.2516 0.9129 0.8554 1
O O7 2 0.2594 0.5765 0.6417 1
O O8 2 0.2917 0.3107 0.1171 1
O O9 2 0.3810 0.7376 0.3601 1
] | 0.857 | 0.102 | 0.2876 | 0.0943 |
MP | Al13Si5H18ClO38 | data_[Al52Si20H72Cl4O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [14.0782]
_cell_length_b [14.0782]
_cell_length_c [14.0782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Al13Si5H18ClO38]
_chemical_formula_sum '[Al52 Si20 H72 Cl4 O152]'
_cell_volume [2790.2163]
_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 48 0.0861 0.2343 0.0861 1
Al Al1 4 0.2500 0.2500 0.2500 1
Si Si2 16 0.1133 0.1133 0.8867 1
Si Si3 4 0.2500 0.2500 0.7500 1
H H4 48 0.0198 0.3052 0.8052 1
H H5 24 0.0000 0.0000 0.3481 1
Cl Cl6 4 0.0000 0.0000 0.5000 1
O O7 48 0.0020 0.1386 0.8614 1
O O8 48 0.0448 0.1778 0.3222 1
O O9 24 0.0000 0.0000 0.2778 1
O O10 16 0.1753 0.1753 0.1753 1
O O11 16 0.1827 0.1827 0.8173 1
] | 4.344 | 0.027 | 0.6381 | 0.0335 |
MP | Na6V2O7 | data_[Na12V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.0144]
_cell_length_b [8.4464]
_cell_length_c [10.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na6V2O7]
_chemical_formula_sum '[Na12 V4 O14]'
_cell_volume [456.6280]
_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 0.0840 0.4170 0.4503 1
Na Na1 2 0.2078 0.2208 0.9596 1
Na Na2 2 0.3952 0.4597 0.2688 1
Na Na3 2 0.5747 0.0457 0.7205 1
Na Na4 2 0.7827 0.2744 0.0368 1
Na Na5 2 0.9291 0.0845 0.5491 1
V V6 2 0.2876 0.0971 0.3618 1
V V7 2 0.7103 0.3921 0.6455 1
O O8 2 0.2116 0.1565 0.1784 1
O O9 2 0.4497 0.2435 0.5181 1
O O10 2 0.4911 0.4360 0.0596 1
O O11 2 0.5227 0.0600 0.9306 1
O O12 2 0.7830 0.3682 0.8298 1
O O13 2 0.9841 0.0516 0.3496 1
O O14 2 0.9861 0.3934 0.6262 1
] | 1.052 | 0.076 | 0.3242 | 0.0752 |
MP | LaCuS2 | data_[La4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6056]
_cell_length_b [7.3179]
_cell_length_c [6.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCuS2]
_chemical_formula_sum '[La4 Cu4 S8]'
_cell_volume [332.5783]
_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 0.1898 0.0523 0.7995 1
Cu Cu1 4 0.4280 0.6661 0.9565 1
S S2 4 0.0903 0.7269 0.9993 1
S S3 4 0.4133 0.1170 0.2216 1
] | 1.235 | 0.0 | 0.3546 | 0.0 |
MP | Si2H25C10N | data_[Si8H100C40N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0849]
_cell_length_b [13.1288]
_cell_length_c [13.4408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si2H25C10N]
_chemical_formula_sum '[Si8 H100 C40 N4]'
_cell_volume [1508.8106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0956 0.0709 0.0075 1
Si Si1 4 0.1643 0.5817 0.7182 1
H H2 4 0.0237 0.7127 0.4219 1
H H3 4 0.0249 0.5946 0.1342 1
H H4 4 0.0589 0.5817 0.2717 1
H H5 4 0.0634 0.6695 0.7280 1
H H6 4 0.0683 0.2409 0.4894 1
H H7 4 0.0907 0.0238 0.6978 1
H H8 4 0.1398 0.6097 0.9403 1
H H9 4 0.1835 0.2260 0.1199 1
H H10 4 0.2090 0.0098 0.4999 1
H H11 4 0.2154 0.1502 0.2635 1
H H12 4 0.2495 0.1554 0.4013 1
H H13 4 0.2561 0.7335 0.1199 1
H H14 4 0.2655 0.1206 0.9043 1
H H15 4 0.2935 0.5100 0.4409 1
H H16 4 0.3153 0.6563 0.5654 1
H H17 4 0.3161 0.7145 0.3141 1
H H18 4 0.3350 0.5700 0.9591 1
H H19 4 0.3808 0.0872 0.3536 1
H H20 4 0.3811 0.0871 0.0347 1
H H21 4 0.3917 0.1119 0.7359 1
H H22 4 0.4157 0.6885 0.9040 1
H H23 4 0.4578 0.7447 0.6413 1
H H24 4 0.4771 0.5173 0.6901 1
H H25 4 0.4826 0.0276 0.6710 1
H H26 4 0.4827 0.2385 0.1625 1
C C27 4 0.0143 0.5420 0.1952 1
C C28 4 0.0789 0.2042 0.0533 1
C C29 4 0.1575 0.0098 0.3297 1
C C30 4 0.2135 0.5438 0.9378 1
C C31 4 0.2569 0.1058 0.3370 1
C C32 4 0.2754 0.0660 0.9685 1
C C33 4 0.3464 0.7072 0.6346 1
C C34 4 0.3634 0.6475 0.7363 1
C C35 4 0.4043 0.7247 0.8281 1
C C36 4 0.4985 0.5714 0.7560 1
N N37 4 0.0769 0.5280 0.5922 1
] | 4.391 | 0.066 | 0.6408 | 0.0675 |
MP | CeAsO4F | data_[Ce4As4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8272]
_cell_length_b [7.1991]
_cell_length_c [6.7081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeAsO4F]
_chemical_formula_sum '[Ce4 As4 O16 F4]'
_cell_volume [426.2840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0435 0.2500 0.6476 1
As As1 4 0.1039 0.7500 0.8238 1
O O2 8 0.0705 0.5670 0.6620 1
O O3 4 0.0195 0.2500 0.9806 1
O O4 4 0.2122 0.2500 0.3994 1
F F5 4 0.2104 0.7500 0.2994 1
] | 1.495 | 0.0 | 0.393 | 0.0 |
MP | Rb2LaI5 | data_[Rb8La4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1790]
_cell_length_b [10.1451]
_cell_length_c [9.5587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2LaI5]
_chemical_formula_sum '[Rb8 La4 I20]'
_cell_volume [1471.9671]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1744 0.0024 0.9414 1
La La1 4 0.0054 0.2500 0.4233 1
I I2 8 0.0746 0.5459 0.3353 1
I I3 4 0.0104 0.2500 0.0814 1
I I4 4 0.1759 0.2500 0.6229 1
I I5 4 0.2010 0.7500 0.6575 1
] | 2.799 | 0.0 | 0.5319 | 0.0 |
MP | K4VP2S9 | data_[K16V4P8S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.5925]
_cell_length_b [6.9052]
_cell_length_c [13.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K4VP2S9]
_chemical_formula_sum '[K16 V4 P8 S36]'
_cell_volume [1770.2800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0344 0.2417 0.5301 1
K K1 4 0.0687 0.7523 0.3270 1
K K2 4 0.1809 0.7457 0.8765 1
K K3 4 0.2166 0.2509 0.6732 1
V V4 4 0.1249 0.1422 0.1015 1
P P5 4 0.0169 0.7489 0.7018 1
P P6 4 0.2329 0.7478 0.5011 1
S S7 4 0.0155 0.2468 0.0474 1
S S8 4 0.0640 0.5010 0.7409 1
S S9 4 0.0672 0.9907 0.7438 1
S S10 4 0.0828 0.2470 0.2618 1
S S11 4 0.1246 0.8344 0.1015 1
S S12 4 0.1674 0.2454 0.9410 1
S S13 4 0.1832 0.5053 0.4592 1
S S14 4 0.1855 0.9952 0.4618 1
S S15 4 0.2347 0.2444 0.1555 1
] | 1.287 | 0.0 | 0.3627 | 0.0 |
MP | BaCu2SnS4 | data_[Ba3Cu6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.4365]
_cell_length_b [6.4365]
_cell_length_c [15.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaCu2SnS4]
_chemical_formula_sum '[Ba3 Cu6 Sn3 S12]'
_cell_volume [567.9871]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.5736 0.1667 1
Cu Cu1 6 0.0641 0.6302 0.4119 1
Sn Sn2 3 0.0000 0.7050 0.6667 1
S S3 6 0.0604 0.5009 0.7869 1
S S4 6 0.1133 0.3481 0.3308 1
] | 0.384 | 0.0 | 0.1718 | 0.0 |
MP | LiFe(PO3)3 | data_[Li4Fe4P12O36]
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 [Pnma]
_cell_length_a [9.1536]
_cell_length_b [7.3115]
_cell_length_c [12.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFe(PO3)3]
_chemical_formula_sum '[Li4 Fe4 P12 O36]'
_cell_volume [818.8517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0474 0.2500 0.9976 1
Fe Fe1 4 0.0285 0.7500 0.2172 1
P P2 8 0.2479 0.5452 0.8512 1
P P3 4 0.1912 0.2500 0.5426 1
O O4 8 0.1115 0.0598 0.8828 1
O O5 8 0.1545 0.5269 0.2639 1
O O6 8 0.1562 0.0800 0.4607 1
O O7 4 0.0858 0.2500 0.6336 1
O O8 4 0.1457 0.7500 0.0636 1
O O9 4 0.1948 0.7500 0.8184 1
] | 3.91 | 0.043 | 0.6122 | 0.0483 |
MP | Rb2PbO3 | data_[Rb8Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1538]
_cell_length_b [11.0853]
_cell_length_c [7.5362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2PbO3]
_chemical_formula_sum '[Rb8 Pb4 O12]'
_cell_volume [514.0908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2359 0.0874 0.6081 1
Pb Pb1 4 0.2379 0.7500 0.6577 1
O O2 8 0.0045 0.1198 0.2318 1
O O3 4 0.1764 0.7500 0.3892 1
] | 1.274 | 0.0 | 0.3607 | 0.0 |
MP | KGeBr3 | data_[K2Ge2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9797]
_cell_length_b [7.8745]
_cell_length_c [5.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KGeBr3]
_chemical_formula_sum '[K2 Ge2 Br6]'
_cell_volume [351.2810]
_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 0.0018 0.0000 0.9994 1
Ge Ge1 2 0.0216 0.5000 0.4666 1
Br Br2 4 0.2436 0.2582 0.4864 1
Br Br3 2 0.4943 0.0000 0.9992 1
] | 0.908 | 0.025 | 0.2976 | 0.0315 |
MP | Li2FeS2 | data_[Li4Fe2S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.7707]
_cell_length_b [5.7707]
_cell_length_c [5.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [Li2FeS2]
_chemical_formula_sum '[Li4 Fe2 S4]'
_cell_volume [189.5120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Fe Fe1 2 0.5000 0.5000 0.2500 1
S S2 4 0.2721 0.2721 0.0000 1
] | 0.235 | 0.116 | 0.1216 | 0.104 |
MP | NaTiP2O7 | data_[Na4Ti4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [7.4797]
_cell_length_b [8.0366]
_cell_length_c [9.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTiP2O7]
_chemical_formula_sum '[Na4 Ti4 P8 O28]'
_cell_volume [550.1518]
_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 0.2844 0.5224 0.2900 1
Ti Ti1 4 0.2610 0.5094 0.7495 1
P P2 4 0.0706 0.7438 0.4543 1
P P3 4 0.3279 0.2131 0.5465 1
O O4 4 0.0115 0.5825 0.3646 1
O O5 4 0.1265 0.1574 0.5622 1
O O6 4 0.1758 0.6371 0.8912 1
O O7 4 0.1819 0.7146 0.6176 1
O O8 4 0.3073 0.2003 0.3867 1
O O9 4 0.3695 0.1069 0.1025 1
O O10 4 0.4661 0.0867 0.6488 1
] | 0.077 | 0.059 | 0.0527 | 0.0618 |
MP | LiMnPO4 | data_[Li12Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4936]
_cell_length_b [7.7286]
_cell_length_c [17.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li12 Mn12 P12 O48]'
_cell_volume [987.1950]
_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
[
Li Li0 4 0.1502 0.7302 0.0936 1
Li Li1 4 0.1803 0.2242 0.2677 1
Li Li2 4 0.4645 0.2231 0.0775 1
Mn Mn3 4 0.1499 0.5243 0.4085 1
Mn Mn4 4 0.2016 0.5260 0.9333 1
Mn Mn5 4 0.4901 0.0690 0.2520 1
P P6 4 0.1438 0.1780 0.5908 1
P P7 4 0.1887 0.6795 0.7690 1
P P8 4 0.4739 0.6774 0.5757 1
O O9 4 0.0299 0.7131 0.4651 1
O O10 4 0.0759 0.6418 0.6681 1
O O11 4 0.0803 0.7163 0.3043 1
O O12 4 0.0853 0.0042 0.6146 1
O O13 4 0.2471 0.1434 0.5385 1
O O14 4 0.2480 0.5051 0.8216 1
O O15 4 0.2708 0.2280 0.1796 1
O O16 4 0.3218 0.1401 0.8753 1
O O17 4 0.3638 0.5068 0.5450 1
O O18 4 0.3657 0.7238 0.2905 1
O O19 4 0.4169 0.7310 0.1393 1
O O20 4 0.4191 0.7064 0.9920 1
] | 2.995 | 0.06 | 0.5478 | 0.0626 |
MP | MgH2 | data_[Mg4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3008]
_cell_length_b [3.1133]
_cell_length_c [5.9968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [98.9653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2485 0.2500 0.1033 1
H H1 4 0.0226 0.7500 0.3331 1
H H2 4 0.1391 0.7500 0.9253 1
] | 1.953 | 0.082 | 0.4499 | 0.0798 |
MP | CdSnP2 | data_[Cd4Sn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9854]
_cell_length_b [5.9854]
_cell_length_c [11.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CdSnP2]
_chemical_formula_sum '[Cd4 Sn4 P8]'
_cell_volume [420.0308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
P P2 8 0.2430 0.7500 0.6250 1
] | 0.269 | 0.0 | 0.134 | 0.0 |
MP | Rb2Ti6O13 | data_[Rb4Ti12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1525]
_cell_length_b [3.8434]
_cell_length_c [9.2388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Ti6O13]
_chemical_formula_sum '[Rb4 Ti12 O26]'
_cell_volume [563.2534]
_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 0.0439 0.5000 0.7468 1
Ti Ti1 4 0.1149 0.0000 0.0935 1
Ti Ti2 4 0.1746 0.0000 0.4364 1
Ti Ti3 4 0.2331 0.0000 0.7789 1
O O4 4 0.0831 0.0000 0.2873 1
O O5 4 0.1388 0.0000 0.6126 1
O O6 4 0.1422 0.5000 0.1080 1
O O7 4 0.1679 0.0000 0.9135 1
O O8 4 0.2037 0.5000 0.4276 1
O O9 4 0.2390 0.0000 0.2372 1
O O10 2 0.0000 0.0000 0.0000 1
] | 2.623 | 0.0 | 0.5167 | 0.0 |
MP | ErTa3O9 | data_[Er4Ta12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4713]
_cell_length_b [7.6400]
_cell_length_c [12.6108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErTa3O9]
_chemical_formula_sum '[Er4 Ta12 O36]'
_cell_volume [623.4812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0552 0.2500 0.4620 1
Ta Ta1 8 0.2075 0.0027 0.7132 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0177 0.0413 0.8430 1
O O4 8 0.1005 0.0349 0.3334 1
O O5 8 0.2061 0.5378 0.5369 1
O O6 4 0.0827 0.7500 0.9751 1
O O7 4 0.1700 0.2500 0.6714 1
O O8 4 0.2048 0.7500 0.6984 1
] | 2.834 | 0.038 | 0.5348 | 0.0438 |
MP | CsTb2Cu3Se5 | data_[Cs4Tb8Cu12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1506]
_cell_length_b [14.7052]
_cell_length_c [17.5068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTb2Cu3Se5]
_chemical_formula_sum '[Cs4 Tb8 Cu12 Se20]'
_cell_volume [1068.5312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0606 0.7500 1
Tb Tb1 8 0.0000 0.1921 0.0910 1
Cu Cu2 8 0.0000 0.4153 0.0297 1
Cu Cu3 4 0.0000 0.3411 0.7500 1
Se Se4 8 0.0000 0.1671 0.5701 1
Se Se5 8 0.0000 0.4399 0.6118 1
Se Se6 4 0.0000 0.2376 0.2500 1
] | 1.197 | 0.0 | 0.3486 | 0.0 |
MP | Na5Cr3F14 | data_[Na10Cr6F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4040]
_cell_length_b [7.3549]
_cell_length_c [12.9073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5Cr3F14]
_chemical_formula_sum '[Na10 Cr6 F28]'
_cell_volume [581.5008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0129 0.7020 0.2483 1
Na Na1 4 0.4777 0.2361 0.7572 1
Na Na2 2 0.5000 0.0000 0.5000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Cr Cr4 2 0.0000 0.0000 0.5000 1
Cr Cr5 2 0.5000 0.0000 0.0000 1
F F6 4 0.0330 0.2479 0.9601 1
F F7 4 0.0488 0.5602 0.8712 1
F F8 4 0.1859 0.0444 0.1772 1
F F9 4 0.2510 0.5822 0.5027 1
F F10 4 0.3160 0.5101 0.1185 1
F F11 4 0.3488 0.2041 0.8880 1
F F12 4 0.3964 0.6680 0.3616 1
] | 2.98 | 0.007 | 0.5466 | 0.0115 |
MP | Ag2Hg(SeO3)2 | data_[Ag16Hg8Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0571]
_cell_length_b [11.4104]
_cell_length_c [17.2601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ag2Hg(SeO3)2]
_chemical_formula_sum '[Ag16 Hg8 Se16 O48]'
_cell_volume [1389.8547]
_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
[
Ag Ag0 8 0.1158 0.0943 0.7576 1
Ag Ag1 8 0.1479 0.6194 0.9556 1
Hg Hg2 8 0.1246 0.1613 0.1492 1
Se Se3 8 0.1633 0.1322 0.3550 1
Se Se4 8 0.1653 0.6182 0.5686 1
O O5 8 0.1414 0.0629 0.2635 1
O O6 8 0.1504 0.6721 0.6634 1
O O7 8 0.1658 0.2193 0.5348 1
O O8 8 0.1716 0.5389 0.3959 1
O O9 8 0.1914 0.7480 0.8365 1
O O10 8 0.1964 0.5063 0.0800 1
] | 1.935 | 0.013 | 0.4479 | 0.0188 |
MP | Na2TeS3 | data_[Na8Te4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8593]
_cell_length_b [12.3664]
_cell_length_c [8.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2TeS3]
_chemical_formula_sum '[Na8 Te4 S12]'
_cell_volume [616.9087]
_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 0.2459 0.0833 0.3642 1
Na Na1 4 0.2601 0.7398 0.3757 1
Te Te2 4 0.2917 0.0880 0.8151 1
S S3 4 0.2388 0.2336 0.6316 1
S S4 4 0.2518 0.5643 0.1470 1
S S5 4 0.3052 0.5931 0.6390 1
] | 1.783 | 0.0 | 0.4301 | 0.0 |
MP | BaGaH5 | data_[Ba2Ga2H10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.0167]
_cell_length_b [8.7479]
_cell_length_c [4.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaGaH5]
_chemical_formula_sum '[Ba2 Ga2 H10]'
_cell_volume [202.1684]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.3377 0.7597 1
Ga Ga1 2 0.0000 0.8574 0.6702 1
H H2 4 0.2420 0.2364 0.2760 1
H H3 2 0.0000 0.0272 0.7823 1
H H4 2 0.0000 0.5148 0.2636 1
H H5 2 0.0000 0.8383 0.3236 1
] | 3.129 | 0.0 | 0.5582 | 0.0 |
MP | Li3MnP2H2O9 | data_[Li12Mn4P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4872]
_cell_length_b [7.0394]
_cell_length_c [6.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3MnP2H2O9]
_chemical_formula_sum '[Li12 Mn4 P8 H8 O36]'
_cell_volume [695.4106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2341 0.0000 1
Li Li1 4 0.1236 0.5000 0.6988 1
Li Li2 4 0.2500 0.2500 0.5000 1
Mn Mn3 4 0.2500 0.2500 0.0000 1
P P4 4 0.1068 0.5000 0.2358 1
P P5 4 0.1193 0.0000 0.6779 1
H H6 4 0.0500 0.0000 0.3545 1
H H7 4 0.1870 0.0000 0.2161 1
O O8 8 0.1324 0.3185 0.1110 1
O O9 8 0.1730 0.1829 0.7308 1
O O10 4 0.0021 0.5000 0.2416 1
O O11 4 0.0244 0.0000 0.7765 1
O O12 4 0.1125 0.0000 0.4449 1
O O13 4 0.1620 0.5000 0.4316 1
O O14 4 0.2405 0.0000 0.1307 1
] | 0.897 | 0.037 | 0.2955 | 0.0429 |
MP | LiTiAsO5 | data_[Li4Ti4As4O20]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6534]
_cell_length_b [6.6628]
_cell_length_c [7.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTiAsO5]
_chemical_formula_sum '[Li4 Ti4 As4 O20]'
_cell_volume [386.8878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.1661 0.2500 0.7228 1
As As2 4 0.1266 0.7500 0.6275 1
O O3 8 0.1258 0.5451 0.7630 1
O O4 4 0.0637 0.2500 0.4917 1
O O5 4 0.1165 0.7500 0.1629 1
O O6 4 0.1886 0.2500 0.9971 1
] | 3.223 | 0.0 | 0.5653 | 0.0 |
MP | LuTaO4 | data_[Lu2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0123]
_cell_length_b [5.7534]
_cell_length_c [5.2519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LuTaO4]
_chemical_formula_sum '[Lu2 Ta2 O8]'
_cell_volume [151.1956]
_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
[
Lu Lu0 2 0.0000 0.1957 0.7500 1
Ta Ta1 2 0.5000 0.3206 0.2500 1
O O2 4 0.2404 0.1116 0.1029 1
O O3 4 0.2843 0.4041 0.5461 1
] | 4.322 | 0.0 | 0.6368 | 0.0 |
MP | BaLiP | data_[Ba1Li1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4335]
_cell_length_b [4.4335]
_cell_length_c [4.5269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaLiP]
_chemical_formula_sum '[Ba1 Li1 P1]'
_cell_volume [77.0599]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
P P2 1 0.3333 0.6667 0.5000 1
] | 0.698 | 0.033 | 0.2538 | 0.0392 |
MP | Cs3V4Te2ClO14 | data_[Cs6V8Te4Cl2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.9409]
_cell_length_b [24.4435]
_cell_length_c [5.5797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cs3V4Te2ClO14]
_chemical_formula_sum '[Cs6 V8 Te4 Cl2 O28]'
_cell_volume [946.6431]
_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 0.1530 0.7707 0.5000 1
Cs Cs1 2 0.0000 0.0000 0.5000 1
V V2 4 0.0635 0.1160 0.0000 1
V V3 4 0.1306 0.6372 0.0000 1
Te Te4 4 0.0725 0.4159 0.5000 1
Cl Cl5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0812 0.3654 0.2438 1
O O7 8 0.2056 0.1016 0.2516 1
O O8 4 0.0022 0.1811 0.0000 1
O O9 4 0.1494 0.9305 0.0000 1
O O10 4 0.2009 0.7018 0.0000 1
] | 2.297 | 0.001 | 0.4862 | 0.0024 |
MP | NdHoZr2O7 | data_[Nd4Ho4Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5568]
_cell_length_b [7.5640]
_cell_length_c [10.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NdHoZr2O7]
_chemical_formula_sum '[Nd4 Ho4 Zr8 O28]'
_cell_volume [611.7861]
_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 0.2500 0.2500 0.2500 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
Zr Zr3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2148 0.0383 0.8763 1
O O5 4 0.0000 0.2500 0.0880 1
O O6 4 0.0000 0.2500 0.3840 1
O O7 4 0.0000 0.2500 0.6621 1
] | 3.044 | 0.04 | 0.5517 | 0.0456 |
MP | Ba8Mn6Co2ClO22 | data_[Ba16Mn12Co4Cl2O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.8983]
_cell_length_b [5.8153]
_cell_length_c [10.0671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba8Mn6Co2ClO22]
_chemical_formula_sum '[Ba16 Mn12 Co4 Cl2 O44]'
_cell_volume [1164.9130]
_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 0.1528 0.0000 0.0006 1
Ba Ba1 4 0.2655 0.0000 0.3331 1
Ba Ba2 4 0.3825 0.0000 0.0001 1
Ba Ba3 2 0.0000 0.0000 0.6700 1
Ba Ba4 2 0.5000 0.0000 0.3333 1
Mn Mn5 4 0.1806 0.0000 0.6673 1
Mn Mn6 4 0.3103 0.0000 0.6663 1
Mn Mn7 4 0.4371 0.0000 0.6667 1
Co Co8 4 0.0902 0.0000 0.3349 1
Cl Cl9 2 0.0000 0.0000 0.9948 1
O O10 8 0.1283 0.2377 0.7462 1
O O11 8 0.2511 0.2207 0.5927 1
O O12 8 0.3758 0.2224 0.7409 1
O O13 4 0.1275 0.0000 0.5062 1
O O14 4 0.2508 0.0000 0.8135 1
O O15 4 0.3759 0.0000 0.5183 1
O O16 4 0.5000 0.2227 0.5924 1
O O17 2 0.0000 0.0000 0.3102 1
O O18 2 0.5000 0.0000 0.8152 1
] | 0.405 | 0.009 | 0.1781 | 0.014 |
MP | AlP3(HO2)6 | data_[Al2P6H12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1053]
_cell_length_b [4.9697]
_cell_length_c [11.8390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AlP3(HO2)6]
_chemical_formula_sum '[Al2 P6 H12 O24]'
_cell_volume [474.7496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.5000 0.0000 0.0000 1
P P1 4 0.2837 0.4993 0.4037 1
P P2 2 0.5000 0.2334 0.2500 1
H H3 4 0.0152 0.0797 0.1335 1
H H4 4 0.0265 0.3505 0.8706 1
H H5 4 0.1736 0.0817 0.6039 1
O O6 4 0.0704 0.0958 0.6401 1
O O7 4 0.0924 0.4670 0.3774 1
O O8 4 0.3246 0.2115 0.9320 1
O O9 4 0.3497 0.2921 0.4903 1
O O10 4 0.3562 0.4307 0.2830 1
O O11 4 0.4318 0.0789 0.1466 1
] | 5.713 | 0.018 | 0.7067 | 0.0243 |
MP | Na3ScF6 | data_[Na12Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4306]
_cell_length_b [8.4306]
_cell_length_c [8.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3ScF6]
_chemical_formula_sum '[Na12 Sc4 F24]'
_cell_volume [599.2114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2390 1
] | 5.591 | 0.103 | 0.7012 | 0.095 |
MP | FeOF | data_[Fe12O12F12]
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 [Pm]
_cell_length_a [9.4819]
_cell_length_b [3.0842]
_cell_length_c [14.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe12 O12 F12]'
_cell_volume [412.1399]
_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
[
Fe Fe0 1 0.0083 0.0000 0.6732 1
Fe Fe1 1 0.2463 0.5000 0.8237 1
Fe Fe2 1 0.2517 0.5000 0.1441 1
Fe Fe3 1 0.2865 0.5000 0.4983 1
Fe Fe4 1 0.4842 0.0000 0.6766 1
Fe Fe5 1 0.4983 0.0000 0.3384 1
Fe Fe6 1 0.5036 0.0000 0.0049 1
Fe Fe7 1 0.7432 0.5000 0.4834 1
Fe Fe8 1 0.7468 0.5000 0.8607 1
Fe Fe9 1 0.7470 0.5000 0.1492 1
Fe Fe10 1 0.9901 0.0000 0.0063 1
Fe Fe11 1 0.9906 0.0000 0.3408 1
O O12 1 0.1506 0.0000 0.0993 1
O O13 1 0.1528 0.0000 0.7640 1
O O14 1 0.3518 0.0000 0.5675 1
O O15 1 0.3983 0.5000 0.7376 1
O O16 1 0.4026 0.5000 0.0607 1
O O17 1 0.4071 0.5000 0.3934 1
O O18 1 0.5911 0.5000 0.9364 1
O O19 1 0.6468 0.0000 0.4317 1
O O20 1 0.6503 0.0000 0.1065 1
O O21 1 0.8547 0.0000 0.8999 1
O O22 1 0.9047 0.5000 0.4019 1
O O23 1 0.9054 0.5000 0.0670 1
F F24 1 0.0901 0.5000 0.5975 1
F F25 1 0.0953 0.5000 0.2737 1
F F26 1 0.1057 0.5000 0.9265 1
F F27 1 0.1557 0.0000 0.4360 1
F F28 1 0.3365 0.0000 0.8911 1
F F29 1 0.3528 0.0000 0.2342 1
F F30 1 0.5954 0.5000 0.2729 1
F F31 1 0.6026 0.5000 0.6061 1
F F32 1 0.6552 0.0000 0.7675 1
F F33 1 0.8484 0.0000 0.5671 1
F F34 1 0.8492 0.0000 0.2353 1
F F35 1 0.9007 0.5000 0.7267 1
] | 0.059 | 0.11 | 0.0429 | 0.0999 |
MP | NaCa9Co(PO4)7 | data_[Na6Ca54Co6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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 [R3c]
_cell_length_a [10.4533]
_cell_length_b [10.4533]
_cell_length_c [37.3578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaCa9Co(PO4)7]
_chemical_formula_sum '[Na6 Ca54 Co6 P42 O168]'
_cell_volume [3535.2348]
_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
[
Na Na0 6 0.0000 0.0000 0.3114 1
Ca Ca1 18 0.0511 0.5413 0.6004 1
Ca Ca2 18 0.1884 0.3993 0.8399 1
Ca Ca3 18 0.1916 0.3949 0.7321 1
Co Co4 6 0.0000 0.0000 0.4973 1
P P5 18 0.0112 0.4849 0.3004 1
P P6 18 0.1590 0.3550 0.5298 1
P P7 6 0.0000 0.0000 0.2315 1
O O8 18 0.0018 0.2779 0.8860 1
O O9 18 0.0317 0.2450 0.1140 1
O O10 18 0.0448 0.5145 0.3408 1
O O11 18 0.0646 0.6872 0.7882 1
O O12 18 0.0875 0.9059 0.0328 1
O O13 18 0.1062 0.4250 0.0441 1
O O14 18 0.1434 0.0055 0.7453 1
O O15 18 0.1563 0.4088 0.4912 1
O O16 18 0.1747 0.0979 0.4596 1
O O17 6 0.0000 0.0000 0.1901 1
] | 0.001 | 0.009 | 0.0017 | 0.014 |
MP | Li3Ti2Co3O10 | data_[Li3Ti2Co3O10]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0255]
_cell_length_b [5.2365]
_cell_length_c [7.7119]
_cell_angle_alpha [73.8761]
_cell_angle_beta [74.7037]
_cell_angle_gamma [81.1719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ti2Co3O10]
_chemical_formula_sum '[Li3 Ti2 Co3 O10]'
_cell_volume [187.3502]
_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 0.4883 0.2246 0.6019 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ti Ti2 2 0.0266 0.8750 0.6884 1
Co Co3 2 0.0145 0.6901 0.1071 1
Co Co4 1 0.5000 0.0000 0.0000 1
O O5 2 0.2028 0.3202 0.0646 1
O O6 2 0.2161 0.1199 0.4715 1
O O7 2 0.2166 0.5539 0.6594 1
O O8 2 0.2438 0.9745 0.8490 1
O O9 2 0.2453 0.7947 0.2255 1
] | 0.492 | 0.155 | 0.2029 | 0.1293 |
MP | Tl2TeBr6 | data_[Tl4Te2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.6260]
_cell_length_b [7.6260]
_cell_length_c [11.1947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl2TeBr6]
_chemical_formula_sum '[Tl4 Te2 Br12]'
_cell_volume [651.0384]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.5000 0.2500 1
Te Te1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.1954 0.3010 0.0000 1
Br Br3 4 0.0000 0.0000 0.2448 1
] | 2.163 | 0.0 | 0.4726 | 0.0 |
MP | Ca10V5Fe15(BiO24)2 | data_[Ca10V5Fe15Bi2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [10.9008]
_cell_length_b [10.9004]
_cell_length_c [10.9052]
_cell_angle_alpha [109.2494]
_cell_angle_beta [109.5928]
_cell_angle_gamma [109.5220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca10V5Fe15(BiO24)2]
_chemical_formula_sum '[Ca10 V5 Fe15 Bi2 O48]'
_cell_volume [998.0940]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1244 0.3794 0.2518 1
Ca Ca1 2 0.1251 0.7457 0.3733 1
Ca Ca2 2 0.2502 0.1249 0.3748 1
Ca Ca3 2 0.3745 0.1283 0.7522 1
Ca Ca4 2 0.3761 0.2525 0.1244 1
V V5 1 0.0000 0.0000 0.0000 1
V V6 1 0.0000 0.0000 0.5000 1
V V7 1 0.5000 0.0000 0.0000 1
V V8 1 0.5000 0.0000 0.5000 1
V V9 1 0.5000 0.5000 0.5000 1
Fe Fe10 2 0.1247 0.8751 0.7514 1
Fe Fe11 2 0.1255 0.2486 0.8732 1
Fe Fe12 2 0.2503 0.3730 0.6229 1
Fe Fe13 2 0.2508 0.8771 0.1263 1
Fe Fe14 2 0.3736 0.6258 0.2513 1
Fe Fe15 2 0.3743 0.7491 0.6235 1
Fe Fe16 1 0.0000 0.5000 0.0000 1
Fe Fe17 1 0.0000 0.5000 0.5000 1
Fe Fe18 1 0.5000 0.5000 0.0000 1
Bi Bi19 2 0.2433 0.6139 0.8734 1
O O20 2 0.0180 0.1106 0.1892 1
O O21 2 0.0184 0.9068 0.3301 1
O O22 2 0.0813 0.6800 0.7027 1
O O23 2 0.0848 0.4049 0.8776 1
O O24 2 0.0974 0.4175 0.6221 1
O O25 2 0.0982 0.6816 0.9788 1
O O26 2 0.1104 0.1877 0.0165 1
O O27 2 0.1123 0.9235 0.5964 1
O O28 2 0.1781 0.5805 0.2019 1
O O29 2 0.1801 0.5985 0.4778 1
O O30 2 0.1910 0.1705 0.5753 1
O O31 2 0.1917 0.0200 0.1147 1
O O32 2 0.3089 0.9242 0.3280 1
O O33 2 0.3098 0.3844 0.4800 1
O O34 2 0.3213 0.2946 0.9186 1
O O35 2 0.3285 0.0167 0.9050 1
O O36 2 0.3895 0.4827 0.3119 1
O O37 2 0.3900 0.9073 0.5787 1
O O38 2 0.4037 0.5244 0.8201 1
O O39 2 0.4076 0.8913 0.0802 1
O O40 2 0.4180 0.6230 0.0977 1
O O41 2 0.4247 0.8122 0.8282 1
O O42 2 0.4815 0.1701 0.5928 1
O O43 2 0.4819 0.3099 0.3869 1
] | 1.095 | 0.084 | 0.3316 | 0.0813 |
MP | Y4Zr3O12 | data_[Y8Zr6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4346]
_cell_length_b [6.4964]
_cell_length_c [12.9254]
_cell_angle_alpha [99.1345]
_cell_angle_beta [99.3738]
_cell_angle_gamma [99.3050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y4Zr3O12]
_chemical_formula_sum '[Y8 Zr6 O24]'
_cell_volume [516.4860]
_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 0.1410 0.3067 0.5528 1
Y Y1 2 0.2973 0.6101 0.3187 1
Y Y2 2 0.3117 0.6099 0.8187 1
Y Y3 2 0.3883 0.8641 0.0975 1
Zr Zr4 2 0.0086 0.0066 0.7533 1
Zr Zr5 2 0.1453 0.3245 0.0531 1
Zr Zr6 2 0.3924 0.8561 0.5936 1
O O7 2 0.0333 0.8920 0.0891 1
O O8 2 0.0751 0.3170 0.7222 1
O O9 2 0.0754 0.3045 0.2070 1
O O10 2 0.0775 0.9216 0.5948 1
O O11 2 0.1733 0.5746 0.9660 1
O O12 2 0.1861 0.5950 0.4704 1
O O13 2 0.3161 0.9632 0.2967 1
O O14 2 0.3202 0.9443 0.7866 1
O O15 2 0.4057 0.5655 0.1577 1
O O16 2 0.4090 0.1809 0.0370 1
O O17 2 0.4276 0.5851 0.6580 1
O O18 2 0.4331 0.1688 0.5367 1
] | 4.133 | 0.007 | 0.6258 | 0.0115 |
MP | Cs2LiCeCl6 | data_[Cs8Li4Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8056]
_cell_length_b [10.8056]
_cell_length_c [10.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiCeCl6]
_chemical_formula_sum '[Cs8 Li4 Ce4 Cl24]'
_cell_volume [1261.6635]
_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
Li Li1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2550 1
] | 0.321 | 0.0 | 0.1518 | 0.0 |
MP | Th2AuF11 | data_[Th8Au4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.4836]
_cell_length_b [11.4836]
_cell_length_c [6.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2AuF11]
_chemical_formula_sum '[Th8 Au4 F44]'
_cell_volume [840.1421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.1435 0.3565 0.5000 1
Au Au1 4 0.0000 0.0000 0.0000 1
F F2 16 0.0000 0.3097 0.2500 1
F F3 16 0.1040 0.1347 0.5000 1
F F4 8 0.2500 0.2500 0.2500 1
F F5 4 0.0000 0.5000 0.0000 1
] | 2.327 | 0.0 | 0.4891 | 0.0 |
MP | Ba4NaAl2B8(ClO6)3 | data_[Ba8Na2Al4B16Cl6O36]
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
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [12.2266]
_cell_length_b [12.2266]
_cell_length_c [6.9218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Ba4NaAl2B8(ClO6)3]
_chemical_formula_sum '[Ba8 Na2 Al4 B16 Cl6 O36]'
_cell_volume [1034.7343]
_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 8 0.0171 0.2779 0.2213 1
Na Na1 2 0.0000 0.0000 0.8939 1
Al Al2 4 0.2025 0.2025 0.7136 1
B B3 8 0.0343 0.7665 0.6823 1
B B4 4 0.1844 0.8156 0.9179 1
B B5 4 0.2329 0.7671 0.5867 1
Cl Cl6 4 0.0000 0.5000 0.4489 1
Cl Cl7 2 0.0000 0.0000 0.2812 1
O O8 8 0.0635 0.7980 0.8687 1
O O9 8 0.0718 0.2390 0.6244 1
O O10 8 0.1143 0.7435 0.5466 1
O O11 4 0.1982 0.1982 0.9700 1
O O12 4 0.2016 0.7984 0.1215 1
O O13 4 0.2463 0.2463 0.2946 1
] | 4.673 | 0.0 | 0.6562 | 0.0 |
MP | CeSe2 | data_[Ce12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [12.6796]
_cell_length_b [12.6796]
_cell_length_c [14.8091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce12 Se24]'
_cell_volume [2380.9039]
_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
[
Ce Ce0 8 0.1209 0.3240 0.7523 1
Ce Ce1 4 0.0885 0.9115 0.7500 1
Se Se2 8 0.0546 0.6321 0.3507 1
Se Se3 8 0.1171 0.1224 0.2945 1
Se Se4 8 0.1553 0.7956 0.6067 1
] | 0.991 | 0.545 | 0.3132 | 0.3129 |
MP | GdSClO4 | data_[Gd4S4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [P2_1/c]
_cell_length_a [9.5491]
_cell_length_b [6.6395]
_cell_length_c [6.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdSClO4]
_chemical_formula_sum '[Gd4 S4 Cl4 O16]'
_cell_volume [421.5054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2365 0.0954 0.1732 1
S S1 4 0.3563 0.5593 0.2085 1
Cl Cl2 4 0.0302 0.1395 0.8109 1
O O3 4 0.2787 0.0721 0.5321 1
O O4 4 0.2812 0.7461 0.6953 1
O O5 4 0.3442 0.0579 0.8874 1
O O6 4 0.4925 0.0876 0.2958 1
] | 1.916 | 0.0 | 0.4457 | 0.0 |
MP | Y16Se16F15 | data_[Y16Se16F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.0228]
_cell_length_b [4.1359]
_cell_length_c [25.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Y16Se16F15]
_chemical_formula_sum '[Y16 Se16 F15]'
_cell_volume [1055.1533]
_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
[
Y Y0 1 0.0152 0.0000 0.3160 1
Y Y1 1 0.0626 0.5000 0.9378 1
Y Y2 1 0.1014 0.0000 0.5658 1
Y Y3 1 0.1809 0.0000 0.8184 1
Y Y4 1 0.3165 0.5000 0.1924 1
Y Y5 1 0.4001 0.5000 0.4411 1
Y Y6 1 0.4309 0.0000 0.0622 1
Y Y7 1 0.4824 0.5000 0.6911 1
Y Y8 1 0.5182 0.0000 0.3089 1
Y Y9 1 0.5678 0.5000 0.9375 1
Y Y10 1 0.5998 0.0000 0.5587 1
Y Y11 1 0.6840 0.0000 0.8079 1
Y Y12 1 0.8195 0.5000 0.1808 1
Y Y13 1 0.8985 0.5000 0.4340 1
Y Y14 1 0.9431 0.0000 0.0605 1
Y Y15 1 0.9843 0.5000 0.6837 1
Se Se16 1 0.0786 0.5000 0.2418 1
Se Se17 1 0.1619 0.5000 0.4913 1
Se Se18 1 0.2035 0.0000 0.1181 1
Se Se19 1 0.2460 0.5000 0.7435 1
Se Se20 1 0.2907 0.0000 0.3657 1
Se Se21 1 0.3324 0.5000 0.9902 1
Se Se22 1 0.3739 0.0000 0.6159 1
Se Se23 1 0.4588 0.0000 0.8660 1
Se Se24 1 0.5402 0.5000 0.1334 1
Se Se25 1 0.6261 0.5000 0.3842 1
Se Se26 1 0.6711 0.0000 0.0091 1
Se Se27 1 0.7093 0.5000 0.6344 1
Se Se28 1 0.7539 0.0000 0.2567 1
Se Se29 1 0.7969 0.5000 0.8824 1
Se Se30 1 0.8381 0.0000 0.5088 1
Se Se31 1 0.9218 0.0000 0.7583 1
F F32 1 0.0181 0.0000 0.6481 1
F F33 1 0.0692 0.5000 0.6022 1
F F34 1 0.0978 0.0000 0.9013 1
F F35 1 0.1505 0.5000 0.8545 1
F F36 1 0.3764 0.0000 0.2275 1
F F37 1 0.4484 0.0000 0.4798 1
F F38 1 0.4582 0.5000 0.2733 1
F F39 1 0.5418 0.0000 0.7267 1
F F40 1 0.5516 0.5000 0.5203 1
F F41 1 0.6238 0.5000 0.7726 1
F F42 1 0.8496 0.0000 0.1459 1
F F43 1 0.9002 0.5000 0.0997 1
F F44 1 0.9309 0.0000 0.3979 1
F F45 1 0.9819 0.5000 0.3520 1
F F46 1 0.9892 0.5000 0.0165 1
] | 0.148 | 0.191 | 0.0866 | 0.1509 |
MP | AlVRe2 | data_[Al2V2Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [12.3074]
_cell_length_b [12.3074]
_cell_length_c [9.2738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [AlVRe2]
_chemical_formula_sum '[Al2 V2 Re4]'
_cell_volume [1404.7207]
_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 0.0000 0.0000 0.0000 1
V V1 2 0.0000 0.0000 0.5000 1
Re Re2 4 0.0000 0.0000 0.2688 1
] | 0.206 | 4.246 | 0.1105 | 0.9122 |
MP | Dy2Nb2S7O30 | data_[Dy4Nb4S14O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [12.8301]
_cell_length_b [12.8301]
_cell_length_c [7.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Dy2Nb2S7O30]
_chemical_formula_sum '[Dy4 Nb4 S14 O60]'
_cell_volume [1174.5054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1986 0.3014 0.4076 1
Nb Nb1 4 0.1390 0.6390 0.9804 1
S S2 8 0.0644 0.8232 0.3007 1
S S3 4 0.1239 0.3761 0.8937 1
S S4 2 0.0000 0.5000 0.3466 1
O O5 8 0.0086 0.3575 0.8691 1
O O6 8 0.0438 0.2102 0.3278 1
O O7 8 0.0643 0.0750 0.7273 1
O O8 8 0.1053 0.7704 0.1208 1
O O9 8 0.1318 0.7884 0.4556 1
O O10 4 0.0665 0.5665 0.2244 1
O O11 4 0.0677 0.4323 0.4607 1
O O12 4 0.1566 0.3434 0.0793 1
O O13 4 0.1768 0.3232 0.7398 1
O O14 4 0.2025 0.7025 0.7904 1
] | 0.121 | 0.01 | 0.0744 | 0.0152 |
MP | Rb5Fe3(SO5)6 | data_[Rb20Fe12S24O120]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8195]
_cell_length_b [16.3237]
_cell_length_c [18.8418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb5Fe3(SO5)6]
_chemical_formula_sum '[Rb20 Fe12 S24 O120]'
_cell_volume [3061.0225]
_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 0.2319 0.5962 0.8082 1
Rb Rb1 4 0.2495 0.6066 0.3125 1
Rb Rb2 4 0.2667 0.7477 0.5242 1
Rb Rb3 4 0.2869 0.0646 0.6284 1
Rb Rb4 4 0.2892 0.0692 0.1281 1
Fe Fe5 4 0.2366 0.1424 0.4031 1
Fe Fe6 4 0.2387 0.1474 0.9074 1
Fe Fe7 4 0.2886 0.2499 0.2732 1
S S8 4 0.0275 0.2420 0.4127 1
S S9 4 0.0525 0.1066 0.6906 1
S S10 4 0.0540 0.1066 0.1816 1
S S11 4 0.4666 0.2485 0.5846 1
S S12 4 0.4686 0.0882 0.8899 1
S S13 4 0.4740 0.0860 0.3924 1
O O14 4 0.0445 0.0336 0.1320 1
O O15 4 0.0512 0.2073 0.4926 1
O O16 4 0.0579 0.1797 0.3674 1
O O17 4 0.0711 0.1160 0.7787 1
O O18 4 0.0724 0.0213 0.6778 1
O O19 4 0.0750 0.6458 0.3582 1
O O20 4 0.0801 0.6392 0.8824 1
O O21 4 0.1155 0.7338 0.6612 1
O O22 4 0.1177 0.1852 0.9386 1
O O23 4 0.1235 0.0812 0.2794 1
O O24 4 0.1459 0.1673 0.1842 1
O O25 4 0.1612 0.1562 0.7008 1
O O26 4 0.2096 0.0499 0.4473 1
O O27 4 0.2194 0.0380 0.9497 1
O O28 4 0.2571 0.2455 0.3632 1
O O29 4 0.2724 0.6372 0.6591 1
O O30 4 0.2846 0.6462 0.1659 1
O O31 4 0.3150 0.2454 0.6791 1
O O32 4 0.3496 0.0755 0.8879 1
O O33 4 0.3567 0.1842 0.5363 1
O O34 4 0.3816 0.5886 0.0309 1
O O35 4 0.3990 0.0847 0.4301 1
O O36 4 0.4026 0.1693 0.0411 1
O O37 4 0.4055 0.5927 0.5171 1
O O38 4 0.4299 0.7312 0.9246 1
O O39 4 0.4341 0.0159 0.3308 1
O O40 4 0.4372 0.1642 0.3378 1
O O41 4 0.4485 0.1704 0.8447 1
O O42 4 0.4645 0.0232 0.8339 1
O O43 4 0.4767 0.7492 0.3185 1
] | 0.01 | 0.216 | 0.0106 | 0.165 |
MP | CsCO2 | data_[Cs8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7232]
_cell_length_b [11.1906]
_cell_length_c [8.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCO2]
_chemical_formula_sum '[Cs8 C8 O16]'
_cell_volume [653.0911]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2294 0.0875 0.8313 1
Cs Cs1 4 0.2854 0.7041 0.9824 1
C C2 4 0.1668 0.1098 0.3330 1
C C3 4 0.3095 0.0573 0.2255 1
O O4 4 0.0023 0.1525 0.2672 1
O O5 4 0.2241 0.1088 0.4769 1
O O6 4 0.2732 0.5482 0.6735 1
O O7 4 0.4523 0.1243 0.1944 1
] | 4.156 | 0.0 | 0.6272 | 0.0 |
MP | Li5V2OF11 | data_[Li10V4O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5877]
_cell_length_b [8.9101]
_cell_length_c [9.1432]
_cell_angle_alpha [79.9170]
_cell_angle_beta [84.5010]
_cell_angle_gamma [73.0497]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5V2OF11]
_chemical_formula_sum '[Li10 V4 O2 F22]'
_cell_volume [428.2253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1324 0.0619 0.4360 1
Li Li1 1 0.1638 0.1913 0.7807 1
Li Li2 1 0.2913 0.9608 0.0979 1
Li Li3 1 0.4166 0.5938 0.1305 1
Li Li4 1 0.4643 0.6572 0.4815 1
Li Li5 1 0.5776 0.2841 0.5277 1
Li Li6 1 0.6730 0.0570 0.8970 1
Li Li7 1 0.6828 0.1908 0.2341 1
Li Li8 1 0.9123 0.6119 0.6349 1
Li Li9 1 0.9741 0.6402 0.9862 1
V V10 1 0.0999 0.4287 0.3637 1
V V11 1 0.2756 0.8220 0.7582 1
V V12 1 0.6071 0.4307 0.8669 1
V V13 1 0.7752 0.8171 0.2538 1
O O14 1 0.0055 0.6254 0.2384 1
O O15 1 0.5097 0.6257 0.7418 1
F F16 1 0.0052 0.0201 0.7726 1
F F17 1 0.0098 0.7220 0.7759 1
F F18 1 0.0373 0.3025 0.2483 1
F F19 1 0.2162 0.5282 0.5047 1
F F20 1 0.2366 0.2372 0.5085 1
F F21 1 0.2455 0.8521 0.5460 1
F F22 1 0.2754 0.7848 0.9739 1
F F23 1 0.2996 0.4778 0.9810 1
F F24 1 0.3293 0.1137 0.9507 1
F F25 1 0.4361 0.3984 0.2761 1
F F26 1 0.4882 0.9447 0.7353 1
F F27 1 0.4990 0.7227 0.2611 1
F F28 1 0.4990 0.0104 0.2567 1
F F29 1 0.5280 0.3087 0.7412 1
F F30 1 0.7238 0.5266 0.0069 1
F F31 1 0.7247 0.2325 0.0030 1
F F32 1 0.7527 0.8500 0.0413 1
F F33 1 0.7567 0.7696 0.4642 1
F F34 1 0.7805 0.4653 0.4712 1
F F35 1 0.7911 0.1376 0.4319 1
F F36 1 0.9329 0.4004 0.7680 1
F F37 1 0.9929 0.9460 0.2303 1
] | 1.484 | 0.05 | 0.3914 | 0.0544 |
MP | Li3Mn(FeO2)4 | data_[Li6Mn2Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3252]
_cell_length_b [6.0393]
_cell_length_c [6.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mn(FeO2)4]
_chemical_formula_sum '[Li6 Mn2 Fe8 O16]'
_cell_volume [305.8240]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0034 0.2502 0.7543 1
O O7 4 0.2302 0.5000 0.2444 1
O O8 4 0.2493 0.5000 0.7525 1
] | 0.154 | 0.081 | 0.0892 | 0.079 |
MP | AlBiTeCl4 | data_[Al8Bi8Te8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.5852]
_cell_length_b [12.5852]
_cell_length_c [11.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlBiTeCl4]
_chemical_formula_sum '[Al8 Bi8 Te8 Cl32]'
_cell_volume [1858.0309]
_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
[
Al Al0 8 0.0732 0.3005 0.0395 1
Bi Bi1 8 0.0565 0.1622 0.3755 1
Te Te2 8 0.0544 0.1553 0.6357 1
Cl Cl3 8 0.0491 0.1425 0.1123 1
Cl Cl4 8 0.0747 0.6361 0.9826 1
Cl Cl5 8 0.1115 0.6472 0.3226 1
Cl Cl6 8 0.1825 0.2959 0.8969 1
] | 2.163 | 0.0 | 0.4726 | 0.0 |
MP | Ag2Ge2O5 | data_[Ag24Ge24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2298]
_cell_length_b [10.2952]
_cell_length_c [12.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2Ge2O5]
_chemical_formula_sum '[Ag24 Ge24 O60]'
_cell_volume [1437.4692]
_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
[
Ag Ag0 4 0.1186 0.1367 0.0948 1
Ag Ag1 4 0.1496 0.6746 0.8161 1
Ag Ag2 4 0.1788 0.6576 0.5142 1
Ag Ag3 4 0.3638 0.2044 0.6725 1
Ag Ag4 4 0.3853 0.7168 0.3512 1
Ag Ag5 4 0.3976 0.6669 0.0809 1
Ge Ge6 4 0.0370 0.1656 0.3546 1
Ge Ge7 4 0.1249 0.0356 0.8002 1
Ge Ge8 4 0.1273 0.0098 0.5476 1
Ge Ge9 4 0.2989 0.1164 0.3994 1
Ge Ge10 4 0.3927 0.0770 0.9633 1
Ge Ge11 4 0.4120 0.5329 0.7034 1
O O12 4 0.0182 0.1567 0.8265 1
O O13 4 0.0337 0.5203 0.9034 1
O O14 4 0.0406 0.6135 0.2885 1
O O15 4 0.1120 0.6658 0.0853 1
O O16 4 0.1328 0.1807 0.4892 1
O O17 4 0.1863 0.1458 0.2931 1
O O18 4 0.2000 0.0610 0.6826 1
O O19 4 0.2274 0.0218 0.9184 1
O O20 4 0.2740 0.5197 0.9857 1
O O21 4 0.3245 0.6755 0.7113 1
O O22 4 0.3431 0.0796 0.1083 1
O O23 4 0.3815 0.2418 0.4678 1
O O24 4 0.4245 0.0524 0.3292 1
O O25 4 0.4361 0.0714 0.8174 1
O O26 4 0.4382 0.6001 0.4870 1
] | 1.04 | 0.058 | 0.3221 | 0.061 |
MP | Y2MgTl | data_[Y4Mg2Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.5545]
_cell_length_b [13.2730]
_cell_length_c [18.7094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2MgTl]
_chemical_formula_sum '[Y4 Mg2 Tl2]'
_cell_volume [3117.6520]
_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 4 0.2312 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Tl Tl2 2 0.0000 0.5000 0.5000 1
] | 0.104 | 2.396 | 0.0663 | 0.7151 |
MP | K2CePCO7 | data_[K4Ce2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8120]
_cell_length_b [7.3927]
_cell_length_c [10.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2CePCO7]
_chemical_formula_sum '[K4 Ce2 P2 C2 O14]'
_cell_volume [433.3567]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2428 0.5095 0.2164 1
Ce Ce1 2 0.2226 0.7500 0.6263 1
P P2 2 0.2916 0.2500 0.5743 1
C C3 2 0.2715 0.7500 0.9117 1
O O4 4 0.2152 0.0762 0.6467 1
O O5 2 0.0671 0.7500 0.8498 1
O O6 2 0.1832 0.2500 0.4288 1
O O7 2 0.2988 0.7500 0.0359 1
O O8 2 0.4393 0.7500 0.4334 1
O O9 2 0.4477 0.7500 0.8321 1
] | 0.136 | 0.042 | 0.0813 | 0.0474 |
MP | Na2Si2O5 | data_[Na8Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.2251]
_cell_length_b [12.1193]
_cell_length_c [4.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2Si2O5]
_chemical_formula_sum '[Na8 Si8 O20]'
_cell_volume [487.6135]
_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 0.0638 0.7743 0.0730 1
Na Na1 4 0.1882 0.3096 0.0974 1
Si Si2 4 0.0529 0.0673 0.0268 1
Si Si3 4 0.1080 0.4740 0.6376 1
O O4 4 0.0265 0.8151 0.5893 1
O O5 4 0.0275 0.0371 0.6980 1
O O6 4 0.0551 0.4862 0.9645 1
O O7 4 0.1641 0.3498 0.5783 1
O O8 4 0.2487 0.5695 0.5837 1
] | 4.457 | 0.003 | 0.6445 | 0.0058 |
MP | SmIO9 | data_[Sm4I4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0584]
_cell_length_b [10.6934]
_cell_length_c [11.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmIO9]
_chemical_formula_sum '[Sm4 I4 O36]'
_cell_volume [651.5642]
_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 0.2500 0.5988 0.0009 1
I I1 4 0.4700 0.1672 0.7252 1
O O2 4 0.0222 0.5019 0.7205 1
O O3 4 0.0538 0.6107 0.2883 1
O O4 4 0.0596 0.6826 0.3837 1
O O5 4 0.1713 0.0756 0.6055 1
O O6 4 0.2574 0.7272 0.1844 1
O O7 4 0.3156 0.2038 0.0795 1
O O8 4 0.3756 0.5452 0.6210 1
O O9 4 0.4193 0.2460 0.8554 1
O O10 4 0.4617 0.5717 0.8908 1
] | 0.438 | 0.623 | 0.1878 | 0.3409 |
MP | Ba3(InN2)2 | data_[Ba12In8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2075]
_cell_length_b [9.6683]
_cell_length_c [6.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3(InN2)2]
_chemical_formula_sum '[Ba12 In8 N16]'
_cell_volume [754.8735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1177 0.1401 0.5662 1
Ba Ba1 4 0.0000 0.3972 0.2500 1
In In2 8 0.2078 0.3825 0.9111 1
N N3 8 0.1191 0.1832 0.0100 1
N N4 8 0.1640 0.4200 0.5731 1
] | 0.931 | 0.288 | 0.302 | 0.2029 |
MP | Na3WNO3 | data_[Na6W2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.3935]
_cell_length_b [6.3682]
_cell_length_c [5.6915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3WNO3]
_chemical_formula_sum '[Na6 W2 N2 O6]'
_cell_volume [267.9749]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2457 0.6697 0.0210 1
Na Na1 2 0.0000 0.8429 0.5182 1
W W2 2 0.0000 0.1718 0.0030 1
N N3 2 0.0000 0.1757 0.6893 1
O O4 4 0.2090 0.3124 0.1031 1
O O5 2 0.0000 0.8911 0.1022 1
] | 3.182 | 0.118 | 0.5623 | 0.1053 |
MP | Na5Tb(WO4)4 | data_[Na20Tb4W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7305]
_cell_length_b [11.7305]
_cell_length_c [11.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na5Tb(WO4)4]
_chemical_formula_sum '[Na20 Tb4 W16 O64]'
_cell_volume [1598.6579]
_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 16 0.1219 0.2954 0.9668 1
Na Na1 4 0.0000 0.0000 0.0000 1
Tb Tb2 4 0.0000 0.0000 0.5000 1
W W3 16 0.0959 0.3188 0.4837 1
O O4 16 0.0269 0.1494 0.8534 1
O O5 16 0.0616 0.1130 0.3311 1
O O6 16 0.0847 0.1829 0.5602 1
O O7 16 0.1798 0.2171 0.1412 1
] | 4.889 | 0.017 | 0.6675 | 0.0232 |
MP | Li3Fe2F7 | data_[Li12Fe8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7040]
_cell_length_b [5.1294]
_cell_length_c [10.3375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Fe2F7]
_chemical_formula_sum '[Li12 Fe8 F28]'
_cell_volume [557.2076]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0574 0.2519 0.6329 1
Li Li1 4 0.2500 0.2500 0.0000 1
Fe Fe2 8 0.1669 0.2535 0.3451 1
F F3 8 0.0927 0.0732 0.8976 1
F F4 8 0.1585 0.4278 0.5310 1
F F5 8 0.2040 0.0325 0.1784 1
F F6 4 0.0000 0.4669 0.2500 1
] | 3.582 | 0.045 | 0.5908 | 0.0501 |
MP | LiVF3 | data_[Li18V18F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0302]
_cell_length_b [8.0674]
_cell_length_c [21.0428]
_cell_angle_alpha [83.5532]
_cell_angle_beta [82.9064]
_cell_angle_gamma [86.1855]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li18 V18 F54]'
_cell_volume [1175.1439]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1317 0.6891 0.7063 1
Li Li1 2 0.1839 0.0012 0.9102 1
Li Li2 2 0.2688 0.6642 0.5557 1
Li Li3 2 0.2694 0.3017 0.1402 1
Li Li4 2 0.3090 0.9577 0.7686 1
Li Li5 2 0.3536 0.5969 0.3453 1
Li Li6 2 0.3815 0.2799 0.9826 1
Li Li7 2 0.4667 0.5650 0.2017 1
Li Li8 2 0.4975 0.8637 0.4125 1
V V9 2 0.0064 0.3224 0.8071 1
V V10 2 0.0548 0.9853 0.4207 1
V V11 2 0.1069 0.6491 0.0348 1
V V12 2 0.1397 0.2981 0.6504 1
V V13 2 0.2003 0.9504 0.2654 1
V V14 2 0.2128 0.6057 0.8719 1
V V15 2 0.2508 0.2719 0.4937 1
V V16 2 0.3951 0.2396 0.3432 1
V V17 2 0.4001 0.9700 0.0982 1
F F18 2 0.0076 0.8245 0.1026 1
F F19 2 0.0340 0.8292 0.5140 1
F F20 2 0.0416 0.4713 0.7143 1
F F21 2 0.0777 0.4860 0.1276 1
F F22 2 0.0917 0.1310 0.7388 1
F F23 2 0.0977 0.1439 0.3319 1
F F24 2 0.1244 0.7802 0.9408 1
F F25 2 0.1514 0.7913 0.3592 1
F F26 2 0.1641 0.4485 0.5599 1
F F27 2 0.1779 0.4525 0.9683 1
F F28 2 0.1880 0.7550 0.7825 1
F F29 2 0.2043 0.0811 0.1778 1
F F30 2 0.2176 0.1067 0.5828 1
F F31 2 0.2691 0.7426 0.2123 1
F F32 2 0.2737 0.3918 0.8202 1
F F33 2 0.2762 0.4166 0.4070 1
F F34 2 0.3233 0.7316 0.6345 1
F F35 2 0.3295 0.0613 0.4300 1
F F36 2 0.3437 0.2145 0.0665 1
F F37 2 0.3470 0.0689 0.9617 1
F F38 2 0.3655 0.7199 0.0586 1
F F39 2 0.3899 0.0109 0.8408 1
F F40 2 0.4059 0.4519 0.2818 1
F F41 2 0.4333 0.2937 0.6457 1
F F42 2 0.4619 0.0307 0.2920 1
F F43 2 0.4646 0.7299 0.4920 1
F F44 2 0.4920 0.3971 0.1473 1
] | 1.355 | 0.094 | 0.373 | 0.0886 |
MP | AgH36S8Br2(N3O4)3 | data_[Ag4H144S32Br8N36O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [13.3052]
_cell_length_b [13.3052]
_cell_length_c [16.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AgH36S8Br2(N3O4)3]
_chemical_formula_sum '[Ag4 H144 S32 Br8 N36 O48]'
_cell_volume [2929.5478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0000 0.7228 0.0779 1
H H2 16 0.0046 0.4363 0.7862 1
H H3 16 0.0409 0.5485 0.5506 1
H H4 16 0.0418 0.5483 0.0209 1
H H5 16 0.0900 0.1936 0.1030 1
H H6 16 0.1262 0.2938 0.7676 1
H H7 16 0.1815 0.7303 0.7902 1
H H8 16 0.1971 0.6996 0.9872 1
H H9 16 0.2199 0.7417 0.6942 1
S S10 16 0.0227 0.7475 0.3512 1
S S11 16 0.0855 0.1430 0.9185 1
Br Br12 8 0.0107 0.7500 0.6250 1
N N13 16 0.1989 0.2279 0.4958 1
N N14 8 0.0000 0.0000 0.2644 1
N N15 8 0.0435 0.2500 0.1250 1
N N16 4 0.0000 0.0000 0.5000 1
O O17 16 0.0227 0.3277 0.8486 1
O O18 16 0.0572 0.7093 0.9778 1
O O19 16 0.1097 0.6991 0.3924 1
] | 3.188 | 0.07 | 0.5627 | 0.0706 |
MP | Ti3Sb2(PO4)6 | data_[Ti9Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7167]
_cell_length_b [8.7167]
_cell_length_c [21.6843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Sb2(PO4)6]
_chemical_formula_sum '[Ti9 Sb6 P18 O72]'
_cell_volume [1426.8547]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1373 1
Ti Ti1 3 0.0000 0.0000 0.3499 1
Ti Ti2 3 0.0000 0.0000 0.6558 1
Sb Sb3 3 0.0000 0.0000 0.4976 1
Sb Sb4 3 0.0000 0.0000 0.9684 1
P P5 9 0.0122 0.7204 0.2472 1
P P6 9 0.0441 0.3715 0.4243 1
O O7 9 0.0050 0.1883 0.6976 1
O O8 9 0.0067 0.1742 0.4130 1
O O9 9 0.0178 0.8238 0.3060 1
O O10 9 0.0181 0.8217 0.1892 1
O O11 9 0.0280 0.8235 0.9171 1
O O12 9 0.1383 0.4356 0.4833 1
O O13 9 0.1645 0.4765 0.7514 1
O O14 9 0.1798 0.6985 0.2487 1
] | 2.156 | 0.093 | 0.4719 | 0.0879 |
MP | NaAlSiO4 | data_[Na24Al24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [10.1004]
_cell_length_b [10.1004]
_cell_length_c [25.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [NaAlSiO4]
_chemical_formula_sum '[Na24 Al24 Si24 O96]'
_cell_volume [2214.9273]
_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
[
Na Na0 6 0.0044 0.0150 0.0280 1
Na Na1 6 0.0207 0.5647 0.0357 1
Na Na2 6 0.0315 0.4735 0.1969 1
Na Na3 6 0.0395 0.4820 0.8530 1
Al Al4 6 0.0981 0.7713 0.9199 1
Al Al5 6 0.1031 0.8111 0.2621 1
Al Al6 6 0.1192 0.7545 0.5918 1
Al Al7 6 0.3143 0.6695 0.7573 1
Si Si8 6 0.0875 0.7636 0.4651 1
Si Si9 6 0.1015 0.7980 0.7946 1
Si Si10 6 0.1337 0.7782 0.1359 1
Si Si11 6 0.2979 0.6616 0.2961 1
O O12 6 0.0048 0.7564 0.0916 1
O O13 6 0.0277 0.2728 0.1365 1
O O14 6 0.0333 0.1907 0.2620 1
O O15 6 0.0355 0.7227 0.8535 1
O O16 6 0.0390 0.7088 0.5272 1
O O17 6 0.0532 0.3416 0.4637 1
O O18 6 0.0542 0.1915 0.7941 1
O O19 6 0.0572 0.7537 0.1951 1
O O20 6 0.0584 0.3368 0.9255 1
O O21 6 0.1456 0.6807 0.2932 1
O O22 6 0.1485 0.6856 0.7631 1
O O23 6 0.1781 0.6225 0.6084 1
O O24 6 0.1795 0.6449 0.1263 1
O O25 6 0.2310 0.7417 0.4494 1
O O26 6 0.2488 0.7319 0.9247 1
O O27 6 0.3014 0.6774 0.0241 1
] | 4.543 | 0.007 | 0.6492 | 0.0115 |
MP | MnH16C4(Br2N)2 | data_[Mn4H64C16Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3044]
_cell_length_b [11.9507]
_cell_length_c [16.8542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH16C4(Br2N)2]
_chemical_formula_sum '[Mn4 H64 C16 Br16 N8]'
_cell_volume [1528.1642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2590 0.7060 0.5471 1
H H1 4 0.0046 0.0996 0.8487 1
H H2 4 0.0391 0.5336 0.3803 1
H H3 4 0.1087 0.0984 0.2681 1
H H4 4 0.1429 0.5456 0.8016 1
H H5 4 0.1604 0.0506 0.4933 1
H H6 4 0.1844 0.0789 0.7671 1
H H7 4 0.1900 0.2229 0.5687 1
H H8 4 0.2163 0.5658 0.2990 1
H H9 4 0.2380 0.0281 0.6082 1
H H10 4 0.2453 0.0114 0.2343 1
H H11 4 0.3038 0.0428 0.8793 1
H H12 4 0.3310 0.2163 0.5193 1
H H13 4 0.3892 0.0213 0.5569 1
H H14 4 0.4250 0.6757 0.8447 1
H H15 4 0.4261 0.1815 0.7084 1
H H16 4 0.4679 0.1954 0.1591 1
C C17 4 0.1291 0.0136 0.2495 1
C C18 4 0.1958 0.0188 0.8182 1
C C19 4 0.2710 0.0625 0.5564 1
C C20 4 0.4542 0.2135 0.6544 1
Br Br21 4 0.0622 0.7382 0.8933 1
Br Br22 4 0.1049 0.7223 0.1380 1
Br Br23 4 0.2766 0.0015 0.0596 1
Br Br24 4 0.4435 0.2083 0.4099 1
N N25 4 0.0272 0.0198 0.8298 1
N N26 4 0.3047 0.1849 0.5707 1
] | 2.74 | 0.059 | 0.5269 | 0.0618 |
MP | Li3(NiO2)5 | data_[Li3Ni5O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0024]
_cell_length_b [5.0413]
_cell_length_c [7.4370]
_cell_angle_alpha [71.4489]
_cell_angle_beta [71.0847]
_cell_angle_gamma [79.7180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3(NiO2)5]
_chemical_formula_sum '[Li3 Ni5 O10]'
_cell_volume [167.6100]
_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 0.2221 0.4988 0.5815 1
Li Li1 1 0.5000 0.0000 0.5000 1
Ni Ni2 2 0.1062 0.9977 0.3019 1
Ni Ni3 2 0.3024 0.9867 0.8999 1
Ni Ni4 1 0.0000 0.5000 0.0000 1
O O5 2 0.0521 0.7791 0.1446 1
O O6 2 0.1124 0.2190 0.4614 1
O O7 2 0.2149 0.7703 0.7601 1
O O8 2 0.3245 0.2148 0.0553 1
O O9 2 0.4505 0.7961 0.3336 1
] | 0.132 | 0.07 | 0.0795 | 0.0706 |
MP | SbP2O7 | data_[Sb2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0577]
_cell_length_b [8.5148]
_cell_length_c [7.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SbP2O7]
_chemical_formula_sum '[Sb2 P4 O14]'
_cell_volume [294.7417]
_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
[
Sb Sb0 2 0.2114 0.0499 0.7224 1
P P1 2 0.2197 0.7763 0.0929 1
P P2 2 0.3984 0.3693 0.5228 1
O O3 2 0.0397 0.2358 0.8485 1
O O4 2 0.1270 0.8714 0.9031 1
O O5 2 0.1867 0.5038 0.4862 1
O O6 2 0.2694 0.2042 0.5078 1
O O7 2 0.3945 0.6307 0.0828 1
O O8 2 0.4106 0.8969 0.2537 1
O O9 2 0.4137 0.8733 0.6082 1
] | 0.018 | 0.035 | 0.0168 | 0.0411 |
MP | TaO2F | data_[Ta2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.9812]
_cell_length_b [3.9812]
_cell_length_c [7.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [TaO2F]
_chemical_formula_sum '[Ta2 O4 F2]'
_cell_volume [123.2074]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
O O1 2 0.0000 0.0000 0.2500 1
O O2 2 0.0000 0.5000 0.5000 1
F F3 2 0.0000 0.5000 0.0000 1
] | 2.05 | 0.086 | 0.4606 | 0.0827 |
MP | C2S3I | data_[C32S48I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7605]
_cell_length_b [10.2830]
_cell_length_c [16.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C2S3I]
_chemical_formula_sum '[C32 S48 I16]'
_cell_volume [2619.1181]
_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
[
C C0 8 0.1291 0.2290 0.8457 1
C C1 8 0.1357 0.1884 0.7674 1
C C2 8 0.1369 0.0555 0.7513 1
C C3 8 0.1463 0.1712 0.6165 1
S S4 8 0.1254 0.3862 0.8743 1
S S5 8 0.1258 0.0999 0.9114 1
S S6 8 0.1323 0.0507 0.3287 1
S S7 8 0.1399 0.2923 0.6869 1
S S8 8 0.1426 0.0114 0.6539 1
S S9 8 0.1540 0.2033 0.5237 1
I I10 8 0.0793 0.3279 0.1887 1
I I11 8 0.1062 0.3613 0.0282 1
] | 1.664 | 0.11 | 0.4153 | 0.0999 |
MP | Ce(Al10V)2 | data_[Ce8Al160V16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [14.5368]
_cell_length_b [14.5368]
_cell_length_c [14.5368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ce(Al10V)2]
_chemical_formula_sum '[Ce8 Al160 V16]'
_cell_volume [3071.9006]
_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
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Al Al1 96 0.0497 0.1842 0.3158 1
Al Al2 48 0.0000 0.0000 0.3629 1
Al Al3 16 0.1250 0.1250 0.1250 1
V V4 16 0.1250 0.1250 0.6250 1
] | 0.022 | 0.0 | 0.0198 | 0.0 |
MP | K6Pd3(BrCl2)4 | data_[K12Pd6Br8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2735]
_cell_length_b [31.3535]
_cell_length_c [10.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [K6Pd3(BrCl2)4]
_chemical_formula_sum '[K12 Pd6 Br8 Cl16]'
_cell_volume [1366.9200]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.5000 0.0833 0.2503 1
K K1 4 0.5000 0.0861 0.7502 1
K K2 4 0.5000 0.2468 0.7505 1
Pd Pd3 4 0.0000 0.1669 0.5024 1
Pd Pd4 2 0.0000 0.0000 0.9995 1
Br Br5 4 0.0000 0.1672 0.2602 1
Br Br6 2 0.0000 0.0000 0.2429 1
Br Br7 2 0.0000 0.0000 0.7570 1
Cl Cl8 4 0.0000 0.0746 0.9994 1
Cl Cl9 4 0.0000 0.0925 0.5022 1
Cl Cl10 4 0.0000 0.1668 0.7331 1
Cl Cl11 4 0.0000 0.2415 0.5019 1
] | 1.286 | 0.002 | 0.3626 | 0.0042 |
MP | TePb2S | data_[Te1Pb2S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4745]
_cell_length_b [4.4745]
_cell_length_c [6.3509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TePb2S]
_chemical_formula_sum '[Te1 Pb2 S1]'
_cell_volume [127.1510]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.5000 0.5000 0.0000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
Pb Pb2 1 0.5000 0.5000 0.5000 1
S S3 1 0.0000 0.0000 0.5000 1
] | 0.132 | 0.083 | 0.0795 | 0.0805 |
MP | LiCr2(PO3)5 | data_[Li2Cr4P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4315]
_cell_length_b [8.7874]
_cell_length_c [13.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCr2(PO3)5]
_chemical_formula_sum '[Li2 Cr4 P10 O30]'
_cell_volume [614.1137]
_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 0.1718 0.0022 0.0618 1
Cr Cr1 2 0.0923 0.2940 0.9459 1
Cr Cr2 2 0.8911 0.2908 0.5469 1
P P3 2 0.2960 0.1768 0.4065 1
P P4 2 0.4544 0.4819 0.3575 1
P P5 2 0.5357 0.4801 0.1373 1
P P6 2 0.6999 0.1719 0.0925 1
P P7 2 0.9973 0.0509 0.7499 1
O O8 2 0.0789 0.1292 0.6645 1
O O9 2 0.0914 0.1665 0.4618 1
O O10 2 0.2242 0.0676 0.3045 1
O O11 2 0.2596 0.3421 0.3531 1
O O12 2 0.2781 0.4575 0.0554 1
O O13 2 0.3050 0.3747 0.8585 1
O O14 2 0.4238 0.1399 0.0336 1
O O15 2 0.4914 0.4662 0.2468 1
O O16 2 0.5689 0.1457 0.4664 1
O O17 2 0.6894 0.3781 0.6369 1
O O18 2 0.7141 0.4592 0.4382 1
O O19 2 0.7277 0.3385 0.1433 1
O O20 2 0.7617 0.0632 0.1943 1
O O21 2 0.9114 0.1643 0.0411 1
O O22 2 0.9206 0.1432 0.8288 1
] | 2.679 | 0.049 | 0.5216 | 0.0535 |
MP | Li2Mn2OF6 | data_[Li8Mn8O4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.5747]
_cell_length_b [8.1572]
_cell_length_c [11.1798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn2OF6]
_chemical_formula_sum '[Li8 Mn8 O4 F24]'
_cell_volume [573.5051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2622 0.1838 0.7060 1
Li Li1 4 0.2958 0.2021 0.2901 1
Mn Mn2 4 0.1345 0.4766 0.4407 1
Mn Mn3 4 0.2507 0.1423 0.9992 1
O O4 4 0.3499 0.0252 0.4203 1
F F5 4 0.0574 0.3210 0.3017 1
F F6 4 0.0937 0.3045 0.5673 1
F F7 4 0.1484 0.2767 0.8436 1
F F8 4 0.2191 0.3505 0.0772 1
F F9 4 0.2672 0.0419 0.1572 1
F F10 4 0.4212 0.4295 0.4465 1
] | 1.346 | 0.062 | 0.3716 | 0.0643 |
MP | Li3MnCo3O8 | data_[Li12Mn4Co12O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.3342]
_cell_length_b [5.7221]
_cell_length_c [10.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3MnCo3O8]
_chemical_formula_sum '[Li12 Mn4 Co12 O32]'
_cell_volume [568.7685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2485 0.7522 0.9982 1
Li Li1 4 0.2488 0.2513 0.5015 1
Li Li2 4 0.2496 0.0013 0.7566 1
Mn Mn3 2 0.0000 0.0052 0.0000 1
Mn Mn4 2 0.0000 0.4989 0.5000 1
Co Co5 8 0.0003 0.2517 0.7510 1
Co Co6 2 0.0000 0.5045 0.0000 1
Co Co7 2 0.0000 0.9989 0.5000 1
O O8 8 0.1059 0.7559 0.6097 1
O O9 8 0.1080 0.2595 0.1097 1
O O10 4 0.1058 0.0013 0.3808 1
O O11 4 0.1065 0.5102 0.8767 1
O O12 4 0.1087 0.4977 0.3789 1
O O13 4 0.1130 0.0015 0.8797 1
] | 0.31 | 0.106 | 0.1481 | 0.0971 |
MP | Tb2SiSeO4 | data_[Tb8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0887]
_cell_length_b [7.0189]
_cell_length_c [10.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Tb2SiSeO4]
_chemical_formula_sum '[Tb8 Si4 Se4 O16]'
_cell_volume [465.3507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1333 0.0296 0.2500 1
Tb Tb1 4 0.3905 0.7500 0.0000 1
Si Si2 4 0.1146 0.2500 0.0000 1
Se Se3 4 0.4287 0.1287 0.7500 1
O O4 8 0.0512 0.7390 0.6202 1
O O5 8 0.2769 0.0694 0.0317 1
] | 2.584 | 0.0 | 0.5132 | 0.0 |
MP | BaSr3Ti4O12 | data_[Ba1Sr3Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9684]
_cell_length_b [3.9684]
_cell_length_c [15.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaSr3Ti4O12]
_chemical_formula_sum '[Ba1 Sr3 Ti4 O12]'
_cell_volume [250.0189]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.2509 1
Sr Sr2 1 0.0000 0.0000 0.5000 1
Ti Ti3 2 0.5000 0.5000 0.1282 1
Ti Ti4 2 0.5000 0.5000 0.3754 1
O O5 4 0.0000 0.5000 0.1297 1
O O6 4 0.0000 0.5000 0.3752 1
O O7 2 0.5000 0.5000 0.2514 1
O O8 1 0.5000 0.5000 0.0000 1
O O9 1 0.5000 0.5000 0.5000 1
] | 1.743 | 0.004 | 0.4252 | 0.0073 |
MP | LiNiCO4 | data_[Li4Ni4C4O16]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1069]
_cell_length_b [9.3551]
_cell_length_c [9.4192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiCO4]
_chemical_formula_sum '[Li4 Ni4 C4 O16]'
_cell_volume [262.6154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.4007 0.0953 0.6772 1
Ni Ni1 4 0.2153 0.6185 0.4428 1
C C2 4 0.0621 0.1668 0.3617 1
O O3 4 0.1022 0.7356 0.2623 1
O O4 4 0.1460 0.0357 0.3671 1
O O5 4 0.1539 0.2394 0.4871 1
O O6 4 0.3749 0.5038 0.6114 1
] | 0.574 | 0.068 | 0.2243 | 0.069 |
MP | Sr2Sn(HO)8 | data_[Sr4Sn2H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8645]
_cell_length_b [10.5081]
_cell_length_c [6.1696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Sn(HO)8]
_chemical_formula_sum '[Sr4 Sn2 H16 O16]'
_cell_volume [411.9685]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2834 0.6336 0.1371 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0834 0.2365 0.1271 1
H H3 4 0.2658 0.1153 0.8512 1
H H4 4 0.3043 0.0913 0.3436 1
H H5 4 0.4573 0.6251 0.6432 1
O O6 4 0.0471 0.6872 0.4125 1
O O7 4 0.1335 0.0618 0.7672 1
O O8 4 0.2974 0.0039 0.2843 1
O O9 4 0.4952 0.1873 0.9450 1
] | 3.708 | 0.046 | 0.5992 | 0.0509 |
MP | LuZr3F15 | data_[Lu4Zr12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1415]
_cell_length_b [8.1472]
_cell_length_c [16.2858]
_cell_angle_alpha [100.1921]
_cell_angle_beta [100.1777]
_cell_angle_gamma [100.1650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LuZr3F15]
_chemical_formula_sum '[Lu4 Zr12 F60]'
_cell_volume [1022.1257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.2492 0.6784 0.4109 1
Lu Lu1 2 0.3223 0.1771 0.8743 1
Zr Zr2 2 0.1757 0.7489 0.6612 1
Zr Zr3 2 0.1773 0.7507 0.1622 1
Zr Zr4 2 0.2499 0.2498 0.1245 1
Zr Zr5 2 0.2505 0.2501 0.6253 1
Zr Zr6 2 0.2517 0.6775 0.9126 1
Zr Zr7 2 0.3246 0.1785 0.3761 1
F F8 2 0.0061 0.7797 0.3879 1
F F9 2 0.0086 0.7776 0.8873 1
F F10 2 0.0300 0.4578 0.3713 1
F F11 2 0.0354 0.4668 0.8774 1
F F12 2 0.0422 0.1528 0.8409 1
F F13 2 0.0527 0.1508 0.3426 1
F F14 2 0.1502 0.6840 0.0261 1
F F15 2 0.1514 0.6855 0.5300 1
F F16 2 0.1808 0.6531 0.2707 1
F F17 2 0.1860 0.6502 0.7772 1
F F18 2 0.2193 0.2240 0.9969 1
F F19 2 0.2197 0.2260 0.4955 1
F F20 2 0.2244 0.9909 0.6105 1
F F21 2 0.2249 0.9918 0.1102 1
F F22 2 0.2462 0.9568 0.7644 1
F F23 2 0.2516 0.9673 0.2681 1
F F24 2 0.2747 0.2774 0.2541 1
F F25 2 0.2752 0.2797 0.7532 1
F F26 2 0.2781 0.5075 0.1365 1
F F27 2 0.2805 0.5101 0.6390 1
F F28 2 0.3149 0.9403 0.9238 1
F F29 2 0.3169 0.9572 0.4236 1
F F30 2 0.3469 0.4564 0.9084 1
F F31 2 0.3478 0.4410 0.4074 1
F F32 2 0.4396 0.8161 0.1747 1
F F33 2 0.4485 0.8150 0.6745 1
F F34 2 0.4594 0.7484 0.0155 1
F F35 2 0.4683 0.7514 0.5204 1
F F36 2 0.4921 0.7249 0.8592 1
F F37 2 0.4931 0.7250 0.3602 1
] | 5.538 | 0.0 | 0.6988 | 0.0 |
MP | CaC2 | data_[Ca4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [6.0807]
_cell_length_b [6.0807]
_cell_length_c [6.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [224.8383]
_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 0.2500 0.2500 0.2500 1
C C1 8 0.0911 0.0911 0.9089 1
] | 1.76 | 0.764 | 0.4273 | 0.3871 |
MP | Na12DyY3H48(CO5)12 | data_[Na12Dy1Y3H48C12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.7290]
_cell_length_b [11.7496]
_cell_length_c [13.1312]
_cell_angle_alpha [116.5728]
_cell_angle_beta [116.5186]
_cell_angle_gamma [90.0030]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na12DyY3H48(CO5)12]
_chemical_formula_sum '[Na12 Dy1 Y3 H48 C12 O60]'
_cell_volume [1402.3393]
_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 0.0185 0.3621 0.3714 1
Na Na1 1 0.0873 0.3714 0.0090 1
Na Na2 1 0.1518 0.0093 0.6379 1
Na Na3 1 0.2635 0.9907 0.3620 1
Na Na4 1 0.3282 0.6287 0.9907 1
Na Na5 1 0.3970 0.6379 0.6287 1
Na Na6 1 0.5183 0.3621 0.3713 1
Na Na7 1 0.5872 0.3713 0.0093 1
Na Na8 1 0.6516 0.0092 0.6379 1
Na Na9 1 0.7639 0.9910 0.3624 1
Na Na10 1 0.8280 0.6287 0.9907 1
Na Na11 1 0.8972 0.6377 0.6286 1
Dy Dy12 1 0.2867 0.3333 0.6667 1
Y Y13 1 0.3703 0.6667 0.3333 1
Y Y14 1 0.7866 0.3333 0.6666 1
Y Y15 1 0.8703 0.6667 0.3333 1
H H16 1 0.0165 0.5671 0.8912 1
H H17 1 0.0302 0.2170 0.7147 1
H H18 1 0.0316 0.5023 0.2169 1
H H19 1 0.0328 0.0015 0.1318 1
H H20 1 0.0614 0.8620 0.0964 1
H H21 1 0.0644 0.4977 0.7831 1
H H22 1 0.0656 0.7830 0.2851 1
H H23 1 0.0824 0.2346 0.1379 1
H H24 1 0.1047 0.6757 0.5671 1
H H25 1 0.1512 0.9990 0.8683 1
H H26 1 0.1719 0.7148 0.4978 1
H H27 1 0.1943 0.7651 0.8616 1
H H28 1 0.2152 0.1384 0.9035 1
H H29 1 0.2178 0.8694 0.0011 1
H H30 1 0.2822 0.1318 0.1303 1
H H31 1 0.2877 0.3246 0.4337 1
H H32 1 0.3756 0.4329 0.1087 1
H H33 1 0.3805 0.0965 0.2344 1
H H34 1 0.3961 0.9035 0.7655 1
H H35 1 0.4018 0.8681 0.8697 1
H H36 1 0.4086 0.1090 0.6753 1
H H37 1 0.4239 0.2853 0.5027 1
H H38 1 0.4663 0.1303 0.9985 1
H H39 1 0.4831 0.8912 0.3241 1
H H40 1 0.5165 0.5663 0.8910 1
H H41 1 0.5299 0.2175 0.7148 1
H H42 1 0.5315 0.5022 0.2170 1
H H43 1 0.5331 0.0015 0.1318 1
H H44 1 0.5618 0.8620 0.0966 1
H H45 1 0.5639 0.4972 0.7825 1
H H46 1 0.5657 0.7831 0.2853 1
H H47 1 0.5822 0.2344 0.1380 1
H H48 1 0.6046 0.6760 0.5671 1
H H49 1 0.6512 0.9985 0.8683 1
H H50 1 0.6720 0.7148 0.4978 1
H H51 1 0.6942 0.7655 0.8620 1
H H52 1 0.7151 0.1381 0.9036 1
H H53 1 0.7177 0.8697 0.0015 1
H H54 1 0.7826 0.1317 0.1306 1
H H55 1 0.7873 0.3241 0.4329 1
H H56 1 0.8755 0.4329 0.1089 1
H H57 1 0.8809 0.0965 0.2349 1
H H58 1 0.8962 0.9034 0.7654 1
H H59 1 0.9021 0.8681 0.8697 1
H H60 1 0.9088 0.1087 0.6758 1
H H61 1 0.9240 0.2853 0.5023 1
H H62 1 0.9665 0.1303 0.9985 1
H H63 1 0.9833 0.8914 0.3243 1
C C64 1 0.0577 0.1247 0.4446 1
C C65 1 0.1474 0.6801 0.1241 1
C C66 1 0.1756 0.5555 0.6801 1
C C67 1 0.2452 0.4440 0.3198 1
C C68 1 0.2732 0.3199 0.8755 1
C C69 1 0.3633 0.8758 0.5560 1
C C70 1 0.5570 0.1242 0.4440 1
C C71 1 0.6474 0.6802 0.1242 1
C C72 1 0.6753 0.5560 0.6801 1
C C73 1 0.7453 0.4440 0.3199 1
C C74 1 0.7731 0.3198 0.8759 1
C C75 1 0.8635 0.8759 0.5561 1
O O76 1 0.0444 0.6869 0.0345 1
O O77 1 0.0538 0.1872 0.0429 1
O O78 1 0.0583 0.2498 0.4925 1
O O79 1 0.0866 0.6916 0.4924 1
O O80 1 0.1042 0.9570 0.1442 1
O O81 1 0.1208 0.6518 0.6866 1
O O82 1 0.1685 0.0976 0.4987 1
O O83 1 0.1836 0.4919 0.2424 1
O O84 1 0.1836 0.3477 0.3130 1
O O85 1 0.1868 0.7574 0.2493 1
O O86 1 0.1872 0.2427 0.7503 1
O O87 1 0.1909 0.5076 0.7574 1
O O88 1 0.2101 0.0433 0.8558 1
O O89 1 0.2174 0.5988 0.0967 1
O O90 1 0.2188 0.5013 0.5989 1
O O91 1 0.2600 0.3133 0.9652 1
O O92 1 0.2607 0.8125 0.9566 1
O O93 1 0.3162 0.7506 0.5080 1
O O94 1 0.3442 0.3089 0.5084 1
O O95 1 0.3533 0.9654 0.6523 1
O O96 1 0.3696 0.4981 0.4013 1
O O97 1 0.3705 0.4011 0.9025 1
O O98 1 0.3758 0.1441 0.1871 1
O O99 1 0.4200 0.9032 0.5020 1
O O100 1 0.4356 0.1995 0.6910 1
O O101 1 0.4386 0.8558 0.8128 1
O O102 1 0.4400 0.5077 0.1992 1
O O103 1 0.4507 0.0346 0.3476 1
O O104 1 0.4904 0.4915 0.8005 1
O O105 1 0.4946 0.8008 0.3084 1
O O106 1 0.5445 0.6870 0.0347 1
O O107 1 0.5536 0.1872 0.0430 1
O O108 1 0.5578 0.2494 0.4920 1
O O109 1 0.5866 0.6916 0.4923 1
O O110 1 0.6045 0.9571 0.1444 1
O O111 1 0.6206 0.6524 0.6869 1
O O112 1 0.6678 0.0968 0.4980 1
O O113 1 0.6835 0.4920 0.2427 1
O O114 1 0.6837 0.3477 0.3131 1
O O115 1 0.6870 0.7576 0.2495 1
O O116 1 0.6872 0.2426 0.7507 1
O O117 1 0.6906 0.5080 0.7574 1
O O118 1 0.7102 0.0430 0.8559 1
O O119 1 0.7173 0.5987 0.0968 1
O O120 1 0.7183 0.5020 0.5987 1
O O121 1 0.7598 0.3131 0.9655 1
O O122 1 0.7607 0.8128 0.9570 1
O O123 1 0.8164 0.7506 0.5081 1
O O124 1 0.8440 0.3083 0.5076 1
O O125 1 0.8534 0.9654 0.6524 1
O O126 1 0.8697 0.4980 0.4013 1
O O127 1 0.8705 0.4012 0.9032 1
O O128 1 0.8761 0.1442 0.1875 1
O O129 1 0.9202 0.9033 0.5021 1
O O130 1 0.9360 0.1992 0.6915 1
O O131 1 0.9387 0.8556 0.8127 1
O O132 1 0.9401 0.5078 0.1992 1
O O133 1 0.9514 0.0349 0.3482 1
O O134 1 0.9906 0.4923 0.8008 1
O O135 1 0.9947 0.8009 0.3085 1
] | 4.482 | 0.016 | 0.6459 | 0.0221 |
MP | Li3FeO4 | data_[Li24Fe8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.2379]
_cell_length_b [8.2379]
_cell_length_c [8.2379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Li3FeO4]
_chemical_formula_sum '[Li24 Fe8 O32]'
_cell_volume [559.0514]
_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 0.1215 0.3728 0.6272 1
Fe Fe1 8 0.1323 0.1323 0.8677 1
O O2 24 0.1233 0.1233 0.6485 1
O O3 8 0.1121 0.8879 0.8879 1
] | 0.332 | 0.016 | 0.1554 | 0.0221 |
MP | Hg2Mo5O16 | data_[Hg4Mo10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.4043]
_cell_length_b [5.6402]
_cell_length_c [14.5730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Hg2Mo5O16]
_chemical_formula_sum '[Hg4 Mo10 O32]'
_cell_volume [729.0915]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.4113 0.2719 0.8020 1
Mo Mo1 4 0.1290 0.1764 0.0866 1
Mo Mo2 4 0.2319 0.2770 0.4287 1
Mo Mo3 2 0.0000 0.3752 0.7500 1
O O4 4 0.0114 0.3225 0.1551 1
O O5 4 0.0616 0.1825 0.6770 1
O O6 4 0.1199 0.0980 0.4995 1
O O7 4 0.1548 0.4061 0.0132 1
O O8 4 0.2117 0.4618 0.8340 1
O O9 4 0.2786 0.0439 0.3661 1
O O10 4 0.3052 0.1434 0.1729 1
O O11 4 0.4021 0.3308 0.5205 1
] | 2.369 | 0.02 | 0.4932 | 0.0264 |
MP | HfHg4(AsCl3)2 | data_[Hf8Hg32As16Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.7205]
_cell_length_b [13.8180]
_cell_length_c [17.2231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HfHg4(AsCl3)2]
_chemical_formula_sum '[Hf8 Hg32 As16 Cl48]'
_cell_volume [3265.3203]
_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
[
Hf Hf0 8 0.2036 0.5049 0.8838 1
Hg Hg1 8 0.0208 0.7172 0.4974 1
Hg Hg2 8 0.0231 0.7450 0.7484 1
Hg Hg3 8 0.0861 0.0097 0.1421 1
Hg Hg4 8 0.2304 0.2340 0.6277 1
As As5 8 0.0624 0.1920 0.1326 1
As As6 8 0.0971 0.6731 0.6271 1
Cl Cl7 8 0.0394 0.5036 0.8256 1
Cl Cl8 8 0.1301 0.0078 0.9452 1
Cl Cl9 8 0.1433 0.5972 0.9983 1
Cl Cl10 8 0.1695 0.1488 0.4511 1
Cl Cl11 8 0.2273 0.5792 0.2706 1
Cl Cl12 8 0.2379 0.6599 0.8185 1
] | 1.381 | 0.0 | 0.3768 | 0.0 |
MP | Li4Mn3Cr3(SbO8)2 | data_[Li8Mn6Cr6Sb4O32]
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
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4097]
_cell_length_b [5.9414]
_cell_length_c [9.7571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Cr3(SbO8)2]
_chemical_formula_sum '[Li8 Mn6 Cr6 Sb4 O32]'
_cell_volume [603.2188]
_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 0.1660 0.5000 0.5986 1
Li Li1 2 0.3367 0.0000 0.0930 1
Li Li2 2 0.4962 0.5000 0.5114 1
Li Li3 2 0.4993 0.5000 0.0113 1
Mn Mn4 4 0.0836 0.2538 0.2875 1
Mn Mn5 2 0.1680 0.0000 0.7887 1
Cr Cr6 4 0.4144 0.2456 0.7859 1
Cr Cr7 2 0.3294 0.5000 0.2850 1
Sb Sb8 2 0.1710 0.5000 0.0127 1
Sb Sb9 2 0.3313 0.0000 0.5152 1
O O10 4 0.0813 0.2502 0.9084 1
O O11 4 0.2504 0.2789 0.1505 1
O O12 4 0.2615 0.2273 0.6531 1
O O13 4 0.4110 0.2508 0.4082 1
O O14 2 0.0003 0.0000 0.1992 1
O O15 2 0.0030 0.0000 0.6972 1
O O16 2 0.0221 0.5000 0.1524 1
O O17 2 0.1612 0.0000 0.4081 1
O O18 2 0.1652 0.5000 0.3847 1
O O19 2 0.3296 0.0000 0.8864 1
O O20 2 0.3350 0.5000 0.9007 1
O O21 2 0.4814 0.0000 0.6604 1
] | 0.529 | 0.067 | 0.2128 | 0.0682 |
MP | Cs2UMoO7 | data_[Cs24U12Mo12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.2463]
_cell_length_b [12.8133]
_cell_length_c [18.1449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cs2UMoO7]
_chemical_formula_sum '[Cs24 U12 Mo12 O84]'
_cell_volume [2847.2177]
_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
[
Cs Cs0 4 0.1241 0.9977 0.0650 1
Cs Cs1 4 0.1277 0.9989 0.7446 1
Cs Cs2 4 0.1321 0.5056 0.4030 1
Cs Cs3 4 0.1338 0.4837 0.0688 1
Cs Cs4 4 0.1354 0.4792 0.7414 1
Cs Cs5 4 0.1395 0.0418 0.4052 1
U U6 4 0.1295 0.7591 0.2362 1
U U7 4 0.1296 0.7544 0.5729 1
U U8 4 0.1365 0.7374 0.9048 1
Mo Mo9 4 0.0859 0.2546 0.9052 1
Mo Mo10 4 0.0874 0.2458 0.2375 1
Mo Mo11 4 0.0908 0.2401 0.5740 1
O O12 4 0.0000 0.2205 0.3174 1
O O13 4 0.0025 0.2331 0.4930 1
O O14 4 0.0070 0.2949 0.9863 1
O O15 4 0.0089 0.2886 0.8220 1
O O16 4 0.0139 0.1929 0.6542 1
O O17 4 0.0159 0.2010 0.1544 1
O O18 4 0.0974 0.5947 0.9020 1
O O19 4 0.1124 0.1188 0.9074 1
O O20 4 0.1173 0.6225 0.2016 1
O O21 4 0.1195 0.3805 0.2323 1
O O22 4 0.1207 0.6175 0.6075 1
O O23 4 0.1225 0.8925 0.5393 1
O O24 4 0.1255 0.8983 0.2685 1
O O25 4 0.1387 0.3692 0.5873 1
O O26 4 0.1638 0.8808 0.9078 1
O O27 4 0.2019 0.1551 0.5589 1
O O28 4 0.2082 0.1724 0.2485 1
O O29 4 0.2098 0.3254 0.9050 1
O O30 4 0.2474 0.7122 0.3179 1
O O31 4 0.2491 0.7071 0.4917 1
O O32 4 0.2492 0.7992 0.6545 1
] | 1.936 | 0.0 | 0.448 | 0.0 |
MP | Ca10Mg7Al6Si17O60 | data_[Ca10Mg7Al6Si17O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3159]
_cell_length_b [6.6317]
_cell_length_c [32.4938]
_cell_angle_alpha [86.1536]
_cell_angle_beta [87.5055]
_cell_angle_gamma [78.1542]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca10Mg7Al6Si17O60]
_chemical_formula_sum '[Ca10 Mg7 Al6 Si17 O60]'
_cell_volume [1118.0836]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0906 0.3012 0.3403 1
Ca Ca1 1 0.1101 0.6854 0.8612 1
Ca Ca2 1 0.2923 0.2991 0.5398 1
Ca Ca3 1 0.3051 0.7001 0.0596 1
Ca Ca4 1 0.4907 0.2997 0.7382 1
Ca Ca5 1 0.5111 0.6993 0.2609 1
Ca Ca6 1 0.6799 0.3181 0.9372 1
Ca Ca7 1 0.7118 0.7000 0.4609 1
Ca Ca8 1 0.8894 0.3001 0.1403 1
Ca Ca9 1 0.9110 0.7020 0.6620 1
Mg Mg10 1 0.1689 0.9071 0.4186 1
Mg Mg11 1 0.3799 0.9114 0.6206 1
Mg Mg12 1 0.4310 0.0891 0.1817 1
Mg Mg13 1 0.6320 0.0905 0.3818 1
Mg Mg14 1 0.7623 0.9096 0.0162 1
Mg Mg15 1 0.8371 0.0904 0.5820 1
Mg Mg16 1 0.9678 0.9062 0.2185 1
Al Al17 1 0.0335 0.0951 0.7823 1
Al Al18 1 0.2317 0.0990 0.9801 1
Al Al19 1 0.4478 0.8086 0.7258 1
Al Al20 1 0.5694 0.9023 0.8186 1
Al Al21 1 0.6191 0.3805 0.8373 1
Al Al22 1 0.6354 0.8192 0.9219 1
Si Si23 1 0.0070 0.3792 0.2383 1
Si Si24 1 0.0545 0.8076 0.3239 1
Si Si25 1 0.1527 0.1951 0.8779 1
Si Si26 1 0.1805 0.6198 0.9606 1
Si Si27 1 0.2074 0.3802 0.4381 1
Si Si28 1 0.2566 0.8075 0.5242 1
Si Si29 1 0.3399 0.1931 0.0748 1
Si Si30 1 0.3896 0.6190 0.1613 1
Si Si31 1 0.4155 0.3808 0.6384 1
Si Si32 1 0.5446 0.1919 0.2759 1
Si Si33 1 0.5925 0.6196 0.3615 1
Si Si34 1 0.7458 0.1923 0.4757 1
Si Si35 1 0.7955 0.6197 0.5617 1
Si Si36 1 0.8107 0.3795 0.0377 1
Si Si37 1 0.8505 0.8076 0.1234 1
Si Si38 1 0.9571 0.1912 0.6772 1
Si Si39 1 0.9856 0.6089 0.7612 1
O O40 1 0.0007 0.9735 0.3589 1
O O41 1 0.0085 0.0252 0.6422 1
O O42 1 0.0230 0.6686 0.5257 1
O O43 1 0.0632 0.2023 0.2051 1
O O44 1 0.0661 0.3736 0.0668 1
O O45 1 0.0966 0.6135 0.4215 1
O O46 1 0.0977 0.3744 0.7813 1
O O47 1 0.1014 0.8867 0.2768 1
O O48 1 0.1030 0.1099 0.9259 1
O O49 1 0.1270 0.6310 0.1330 1
O O50 1 0.1384 0.8081 0.9932 1
O O51 1 0.1837 0.3339 0.6737 1
O O52 1 0.2038 0.0293 0.8407 1
O O53 1 0.2040 0.9728 0.5595 1
O O54 1 0.2081 0.6544 0.7268 1
O O55 1 0.2642 0.2028 0.4051 1
O O56 1 0.2709 0.3707 0.2657 1
O O57 1 0.2856 0.3829 0.9799 1
O O58 1 0.2993 0.1062 0.1213 1
O O59 1 0.3021 0.8870 0.4772 1
O O60 1 0.3109 0.6166 0.6235 1
O O61 1 0.3296 0.6297 0.3334 1
O O62 1 0.3350 0.7953 0.1944 1
O O63 1 0.3784 0.9781 0.7673 1
O O64 1 0.3804 0.0363 0.0374 1
O O65 1 0.3842 0.3252 0.8760 1
O O66 1 0.4027 0.6593 0.9255 1
O O67 1 0.4692 0.2087 0.6046 1
O O68 1 0.4716 0.3708 0.4656 1
O O69 1 0.4975 0.1108 0.3224 1
O O70 1 0.4983 0.3839 0.1767 1
O O71 1 0.4984 0.6379 0.8221 1
O O72 1 0.5200 0.9114 0.6780 1
O O73 1 0.5322 0.6295 0.5337 1
O O74 1 0.5361 0.7960 0.3945 1
O O75 1 0.5660 0.9969 0.9610 1
O O76 1 0.5783 0.3261 0.0720 1
O O77 1 0.5988 0.0269 0.2403 1
O O78 1 0.6188 0.6667 0.1256 1
O O79 1 0.6777 0.3613 0.6676 1
O O80 1 0.6940 0.1761 0.8034 1
O O81 1 0.6961 0.6135 0.0220 1
O O82 1 0.6970 0.8909 0.8708 1
O O83 1 0.7008 0.1107 0.5223 1
O O84 1 0.7021 0.3847 0.3769 1
O O85 1 0.7281 0.6075 0.7356 1
O O86 1 0.7430 0.7972 0.5946 1
O O87 1 0.7784 0.3305 0.2738 1
O O88 1 0.7989 0.9726 0.1587 1
O O89 1 0.7995 0.0274 0.4402 1
O O90 1 0.8206 0.6692 0.3256 1
O O91 1 0.8870 0.3686 0.8691 1
O O92 1 0.8876 0.2001 0.0045 1
O O93 1 0.8914 0.8865 0.0762 1
O O94 1 0.8959 0.6126 0.2218 1
O O95 1 0.9064 0.3853 0.5773 1
O O96 1 0.9189 0.6300 0.9352 1
O O97 1 0.9236 0.8033 0.7930 1
O O98 1 0.9269 0.1201 0.7259 1
O O99 1 0.9788 0.3315 0.4735 1
] | 4.344 | 0.017 | 0.6381 | 0.0232 |
MP | LiFeSiO4 | data_[Li18Fe18Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.7530]
_cell_length_b [12.7530]
_cell_length_c [15.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li18 Fe18 Si18 O72]'
_cell_volume [2167.0693]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.1766 0.3659 0.0921 1
Fe Fe1 18 0.0034 0.2452 0.7491 1
Si Si2 18 0.0766 0.4071 0.9162 1
O O3 18 0.0327 0.5006 0.8784 1
O O4 18 0.0575 0.6768 0.5220 1
O O5 18 0.0593 0.6771 0.0358 1
O O6 18 0.1998 0.0867 0.2280 1
] | 0.94 | 0.06 | 0.3038 | 0.0626 |
MP | CoO | data_[Co40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4025]
_cell_length_b [10.2615]
_cell_length_c [10.3565]
_cell_angle_alpha [88.7971]
_cell_angle_beta [89.7297]
_cell_angle_gamma [87.2787]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoO]
_chemical_formula_sum '[Co40 O40]'
_cell_volume [997.8887]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0144 0.1478 0.9063 1
Co Co1 1 0.0546 0.9221 0.6979 1
Co Co2 1 0.1130 0.8701 0.2237 1
Co Co3 1 0.1193 0.3432 0.4086 1
Co Co4 1 0.1525 0.8311 0.9360 1
Co Co5 1 0.1624 0.6190 0.4446 1
Co Co6 1 0.1780 0.5998 0.7743 1
Co Co7 1 0.2359 0.3418 0.6943 1
Co Co8 1 0.2381 0.1832 0.1224 1
Co Co9 1 0.2807 0.8593 0.4859 1
Co Co10 1 0.3041 0.5301 0.0185 1
Co Co11 1 0.3065 0.1047 0.4130 1
Co Co12 1 0.3366 0.0490 0.6483 1
Co Co13 1 0.3945 0.8049 0.7829 1
Co Co14 1 0.4018 0.3766 0.2808 1
Co Co15 1 0.4166 0.2996 0.9183 1
Co Co16 1 0.4337 0.5715 0.6019 1
Co Co17 1 0.4470 0.7844 0.1279 1
Co Co18 1 0.5058 0.2499 0.5518 1
Co Co19 1 0.5117 0.0051 0.0194 1
Co Co20 1 0.5270 0.6400 0.3331 1
Co Co21 1 0.5365 0.9721 0.4957 1
Co Co22 1 0.5699 0.0904 0.7731 1
Co Co23 1 0.6106 0.6159 0.8933 1
Co Co24 1 0.6356 0.4588 0.1131 1
Co Co25 1 0.6405 0.8464 0.6994 1
Co Co26 1 0.6821 0.1766 0.3211 1
Co Co27 1 0.6884 0.3764 0.7555 1
Co Co28 1 0.7104 0.1997 0.9858 1
Co Co29 1 0.7360 0.4230 0.4700 1
Co Co30 1 0.7545 0.8938 0.1824 1
Co Co31 1 0.7652 0.7042 0.4158 1
Co Co32 1 0.8077 0.8995 0.8985 1
Co Co33 1 0.8340 0.1405 0.6400 1
Co Co34 1 0.8814 0.6351 0.6916 1
Co Co35 1 0.9067 0.3392 0.1579 1
Co Co36 1 0.9075 0.9078 0.4543 1
Co Co37 1 0.9258 0.6624 0.0216 1
Co Co38 1 0.9524 0.3977 0.8913 1
Co Co39 1 0.9909 0.1211 0.2767 1
O O40 1 0.0017 0.9672 0.8833 1
O O41 1 0.0287 0.1898 0.0873 1
O O42 1 0.0569 0.7326 0.7079 1
O O43 1 0.0995 0.8067 0.4084 1
O O44 1 0.1143 0.2818 0.8402 1
O O45 1 0.1291 0.6357 0.9475 1
O O46 1 0.1883 0.0541 0.2697 1
O O47 1 0.2245 0.5354 0.6124 1
O O48 1 0.2302 0.4764 0.3407 1
O O49 1 0.2344 0.2463 0.5332 1
O O50 1 0.2489 0.9285 0.7725 1
O O51 1 0.2544 0.8292 0.0935 1
O O52 1 0.3140 0.4756 0.8323 1
O O53 1 0.3330 0.3572 0.1038 1
O O54 1 0.3701 0.1257 0.9877 1
O O55 1 0.3864 0.6962 0.4480 1
O O56 1 0.4191 0.2091 0.7293 1
O O57 1 0.4740 0.2038 0.3634 1
O O58 1 0.4916 0.6158 0.0550 1
O O59 1 0.5354 0.9334 0.1882 1
O O60 1 0.5372 0.6861 0.7176 1
O O61 1 0.5502 0.8869 0.8663 1
O O62 1 0.5711 0.4253 0.6006 1
O O63 1 0.5913 0.4660 0.3075 1
O O64 1 0.5983 0.4019 0.9234 1
O O65 1 0.6889 0.7239 0.2539 1
O O66 1 0.7042 0.8525 0.5219 1
O O67 1 0.7080 0.2725 0.1554 1
O O68 1 0.7203 0.2267 0.5041 1
O O69 1 0.7268 0.0122 0.0324 1
O O70 1 0.7397 0.9924 0.7283 1
O O71 1 0.7951 0.7071 0.8678 1
O O72 1 0.8235 0.0178 0.3071 1
O O73 1 0.8287 0.2152 0.8282 1
O O74 1 0.8602 0.5757 0.5039 1
O O75 1 0.8623 0.4854 0.0444 1
O O76 1 0.8669 0.4585 0.7381 1
O O77 1 0.9398 0.8134 0.1326 1
O O78 1 0.9461 0.3027 0.3400 1
O O79 1 0.9885 0.0360 0.5627 1
] | 0.252 | 0.409 | 0.1279 | 0.2586 |
MP | CaSnS3 | data_[Ca2Sn2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.1334]
_cell_length_b [9.3685]
_cell_length_c [6.5090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca2 Sn2 S6]'
_cell_volume [252.0585]
_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 0.0087 0.2687 0.0381 1
Sn Sn1 2 0.4983 0.4985 0.5019 1
S S2 2 0.0013 0.0467 0.7150 1
S S3 2 0.4931 0.7515 0.6640 1
S S4 2 0.4938 0.9347 0.1363 1
] | 0.371 | 0.109 | 0.1678 | 0.0992 |
MP | Er2C(NO)2 | data_[Er2C1N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6911]
_cell_length_b [3.6911]
_cell_length_c [8.1600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2C(NO)2]
_chemical_formula_sum '[Er2 C1 N2 O2]'
_cell_volume [96.2810]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3333 0.6667 0.1763 1
C C1 1 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.0000 0.3486 1
O O3 2 0.3333 0.6667 0.8973 1
] | 4.01 | 0.0 | 0.6184 | 0.0 |
MP | TiSO5 | data_[Ti4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2026]
_cell_length_b [5.3086]
_cell_length_c [6.6538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiSO5]
_chemical_formula_sum '[Ti4 S4 O20]'
_cell_volume [395.7035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0560 0.2500 0.8429 1
S S1 4 0.1559 0.7500 0.5244 1
O O2 8 0.1285 0.5197 0.6370 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0900 0.7500 0.3299 1
O O5 4 0.2146 0.2500 0.9756 1
] | 2.105 | 0.006 | 0.4665 | 0.0101 |
MP | La3ScO6 | data_[La12Sc4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4886]
_cell_length_b [11.9213]
_cell_length_c [5.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3ScO6]
_chemical_formula_sum '[La12 Sc4 O24]'
_cell_volume [662.0129]
_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 8 0.1944 0.1064 0.0313 1
La La1 4 0.0000 0.3963 0.0705 1
Sc Sc2 4 0.0000 0.1937 0.5016 1
O O3 8 0.1543 0.2649 0.3232 1
O O4 8 0.1606 0.4858 0.7987 1
O O5 4 0.0000 0.0424 0.3615 1
O O6 4 0.0000 0.2154 0.8460 1
] | 3.904 | 0.048 | 0.6118 | 0.0526 |
MP | Cs5Te3H4NCl18 | data_[Cs5Te3H4N1Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.5220]
_cell_length_b [7.5220]
_cell_length_c [18.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Cs5Te3H4NCl18]
_chemical_formula_sum '[Cs5 Te3 H4 N1 Cl18]'
_cell_volume [902.8989]
_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
[
Cs Cs0 1 0.0000 0.0000 0.5833 1
Cs Cs1 1 0.3333 0.6667 0.4167 1
Cs Cs2 1 0.3333 0.6667 0.9168 1
Cs Cs3 1 0.6667 0.3333 0.2499 1
Cs Cs4 1 0.6667 0.3333 0.7500 1
Te Te5 1 0.0000 0.0000 0.3330 1
Te Te6 1 0.3333 0.6667 0.6667 1
Te Te7 1 0.6667 0.3333 0.0003 1
H H8 3 0.0751 0.1501 0.1021 1
H H9 1 0.0000 0.0000 0.0268 1
N N10 1 0.0000 0.0000 0.0836 1
Cl Cl11 3 0.0105 0.5053 0.5860 1
Cl Cl12 3 0.1613 0.3225 0.2522 1
Cl Cl13 3 0.1719 0.3439 0.7474 1
Cl Cl14 3 0.3227 0.1613 0.4140 1
Cl Cl15 3 0.3431 0.1716 0.9196 1
Cl Cl16 3 0.5050 0.0100 0.0809 1
] | 2.657 | 0.0 | 0.5197 | 0.0 |
MP | N2 | data_[N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.0619]
_cell_length_b [4.0619]
_cell_length_c [5.3382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N4]'
_cell_volume [88.0742]
_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
[
N N0 4 0.0969 0.0969 0.0000 1
] | 6.739 | 0.002 | 0.7486 | 0.0042 |
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