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 | Os2C6SO6 | data_[Os8C24S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5718]
_cell_length_b [9.3170]
_cell_length_c [14.5021]
_cell_angle_alpha [80.5961]
_cell_angle_beta [86.0263]
_cell_angle_gamma [68.2999]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Os2C6SO6]
_chemical_formula_sum '[Os8 C24 S4 O24]'
_cell_volume [1061.5971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 2 0.2088 0.3057 0.1772 1
Os Os1 2 0.2153 0.2580 0.3892 1
Os Os2 2 0.3608 0.9648 0.2379 1
Os Os3 2 0.4659 0.8102 0.7213 1
C C4 2 0.0245 0.3388 0.1011 1
C C5 2 0.0348 0.4565 0.3690 1
C C6 2 0.1178 0.1778 0.4980 1
C C7 2 0.1510 0.5246 0.1694 1
C C8 2 0.2673 0.9255 0.7829 1
C C9 2 0.2713 0.9679 0.1188 1
C C10 2 0.3139 0.7885 0.2990 1
C C11 2 0.3300 0.3437 0.4610 1
C C12 2 0.3380 0.7875 0.6277 1
C C13 2 0.3625 0.2947 0.0755 1
C C14 2 0.4194 0.1610 0.8006 1
C C15 2 0.4683 0.6175 0.7928 1
S S16 2 0.0882 0.1498 0.2853 1
S S17 2 0.4492 0.0060 0.3849 1
O O18 2 0.0585 0.1278 0.5635 1
O O19 2 0.0786 0.4252 0.6402 1
O O20 2 0.0919 0.6407 0.9433 1
O O21 2 0.1167 0.6589 0.1634 1
O O22 2 0.1449 0.9954 0.8203 1
O O23 2 0.2116 0.9680 0.0494 1
O O24 2 0.2613 0.7694 0.5704 1
O O25 2 0.2843 0.6832 0.3390 1
O O26 2 0.2898 0.2422 0.8257 1
O O27 2 0.3890 0.3979 0.5091 1
O O28 2 0.4505 0.2878 0.0101 1
O O29 2 0.4627 0.4988 0.8299 1
] | 1.998 | 0.169 | 0.4549 | 0.1378 |
MP | La16Mg2Ga14O47 | data_[La16Mg2Ga14O47]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5360]
_cell_length_b [9.6812]
_cell_length_c [18.5367]
_cell_angle_alpha [100.3656]
_cell_angle_beta [90.6926]
_cell_angle_gamma [90.5789]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La16Mg2Ga14O47]
_chemical_formula_sum '[La16 Mg2 Ga14 O47]'
_cell_volume [977.1211]
_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
[
La La0 1 0.0002 0.1874 0.5626 1
La La1 1 0.0014 0.8128 0.4372 1
La La2 1 0.0030 0.9361 0.8120 1
La La3 1 0.0169 0.6966 0.0628 1
La La4 1 0.4878 0.5700 0.1950 1
La La5 1 0.4893 0.1744 0.0628 1
La La6 1 0.4980 0.9404 0.3130 1
La La7 1 0.4985 0.3129 0.4372 1
La La8 1 0.4996 0.4375 0.8102 1
La La9 1 0.5003 0.6879 0.5634 1
La La10 1 0.5008 0.0628 0.6884 1
La La11 1 0.5019 0.8089 0.9377 1
La La12 1 0.9951 0.4369 0.3112 1
La La13 1 0.9975 0.0661 0.1884 1
La La14 1 0.9977 0.3113 0.9364 1
La La15 1 1.0000 0.5630 0.6878 1
Mg Mg16 1 0.0222 0.3686 0.1278 1
Mg Mg17 1 0.4819 0.5034 0.9935 1
Ga Ga18 1 0.0000 0.8752 0.6247 1
Ga Ga19 1 0.0001 0.2499 0.7501 1
Ga Ga20 1 0.0002 0.1257 0.3753 1
Ga Ga21 1 0.4987 0.6256 0.3769 1
Ga Ga22 1 0.4993 0.7507 0.7502 1
Ga Ga23 1 0.5003 0.0005 0.5005 1
Ga Ga24 1 0.5004 0.3747 0.6244 1
Ga Ga25 1 0.5024 0.2483 0.2487 1
Ga Ga26 1 0.5036 0.1257 0.8770 1
Ga Ga27 1 0.5072 0.8728 0.1255 1
Ga Ga28 1 0.9921 0.7508 0.2499 1
Ga Ga29 1 0.9960 0.0025 0.9985 1
Ga Ga30 1 0.9993 0.5000 0.5002 1
Ga Ga31 1 0.9998 0.6232 0.8756 1
O O32 1 0.0003 0.9557 0.2959 1
O O33 1 0.0010 0.0456 0.7048 1
O O34 1 0.0036 0.7974 0.9544 1
O O35 1 0.2108 0.7223 0.8096 1
O O36 1 0.2136 0.6990 0.3268 1
O O37 1 0.2140 0.9721 0.5619 1
O O38 1 0.2148 0.4552 0.5799 1
O O39 1 0.2157 0.4784 0.0655 1
O O40 1 0.2160 0.2224 0.3134 1
O O41 1 0.2167 0.9551 0.0799 1
O O42 1 0.2219 0.2069 0.8305 1
O O43 1 0.2842 0.5280 0.4381 1
O O44 1 0.2845 0.0448 0.4204 1
O O45 1 0.2849 0.2780 0.6875 1
O O46 1 0.2850 0.7957 0.6693 1
O O47 1 0.2862 0.7781 0.1892 1
O O48 1 0.2868 0.0273 0.9381 1
O O49 1 0.2881 0.2872 0.1732 1
O O50 1 0.2896 0.5528 0.9140 1
O O51 1 0.4959 0.4564 0.2964 1
O O52 1 0.4969 0.7951 0.4551 1
O O53 1 0.4989 0.9550 0.7948 1
O O54 1 0.4991 0.2052 0.5445 1
O O55 1 0.5008 0.5456 0.7039 1
O O56 1 0.5043 0.0418 0.2050 1
O O57 1 0.5157 0.7033 0.0496 1
O O58 1 0.5189 0.2921 0.9608 1
O O59 1 0.7089 0.7245 0.3135 1
O O60 1 0.7127 0.7021 0.8306 1
O O61 1 0.7144 0.9549 0.5800 1
O O62 1 0.7147 0.4724 0.5621 1
O O63 1 0.7170 0.2067 0.3292 1
O O64 1 0.7174 0.2222 0.8131 1
O O65 1 0.7180 0.9702 0.0622 1
O O66 1 0.7734 0.2800 0.1851 1
O O67 1 0.7833 0.0374 0.9176 1
O O68 1 0.7837 0.2937 0.6694 1
O O69 1 0.7845 0.0272 0.4373 1
O O70 1 0.7846 0.7779 0.6876 1
O O71 1 0.7862 0.5448 0.4194 1
O O72 1 0.7913 0.8005 0.1709 1
O O73 1 0.8015 0.5283 0.9430 1
O O74 1 0.9648 0.5494 0.2017 1
O O75 1 0.9869 0.2053 0.0425 1
O O76 1 0.9931 0.4538 0.7939 1
O O77 1 0.9984 0.7055 0.5445 1
O O78 1 0.9990 0.2950 0.4551 1
] | 2.794 | 0.066 | 0.5314 | 0.0675 |
MP | Ca3Al2SO16 | data_[Ca12Al8S4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4226]
_cell_length_b [9.1930]
_cell_length_c [9.9453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Al2SO16]
_chemical_formula_sum '[Ca12 Al8 S4 O64]'
_cell_volume [1313.7305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2444 0.2735 0.8047 1
Ca Ca1 4 0.0000 0.0245 0.2500 1
Al Al2 8 0.2025 0.1053 0.5011 1
S S3 4 0.0000 0.3426 0.7500 1
O O4 8 0.0323 0.4459 0.6483 1
O O5 8 0.0767 0.2456 0.8068 1
O O6 8 0.0858 0.2200 0.1327 1
O O7 8 0.1014 0.0255 0.5794 1
O O8 8 0.1398 0.1309 0.3312 1
O O9 8 0.1919 0.2985 0.5502 1
O O10 8 0.2297 0.0903 0.9872 1
O O11 8 0.2491 0.4657 0.3253 1
] | 0.336 | 0.506 | 0.1567 | 0.2981 |
MP | Na3MgC2ClO6 | data_[Na48Mg16C32Cl16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [14.1831]
_cell_length_b [14.1831]
_cell_length_c [14.1831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na3MgC2ClO6]
_chemical_formula_sum '[Na48 Mg16 C32 Cl16 O96]'
_cell_volume [2853.0915]
_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
[
Na Na0 48 0.0000 0.0000 0.2254 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0916 0.0916 0.4084 1
Cl Cl3 16 0.1250 0.1250 0.1250 1
O O4 96 0.0206 0.1098 0.3535 1
] | 4.234 | 0.0 | 0.6318 | 0.0 |
MP | Ca2YFe4SbO12 | data_[Ca8Y4Fe16Sb4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9739]
_cell_length_b [10.9828]
_cell_length_c [10.9893]
_cell_angle_alpha [109.4912]
_cell_angle_beta [109.3578]
_cell_angle_gamma [109.3831]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2YFe4SbO12]
_chemical_formula_sum '[Ca8 Y4 Fe16 Sb4 O48]'
_cell_volume [1021.8545]
_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 0.1241 0.8788 0.7582 1
Ca Ca1 2 0.2496 0.1207 0.3688 1
Ca Ca2 2 0.2501 0.6219 0.8798 1
Ca Ca3 2 0.3812 0.7604 0.6261 1
Y Y4 2 0.1244 0.2549 0.8838 1
Y Y5 2 0.3698 0.6318 0.2453 1
Fe Fe6 2 0.1232 0.3695 0.2452 1
Fe Fe7 2 0.1271 0.7464 0.3715 1
Fe Fe8 2 0.2495 0.8735 0.1288 1
Fe Fe9 2 0.2509 0.3742 0.6299 1
Fe Fe10 2 0.3736 0.2510 0.1244 1
Fe Fe11 2 0.3763 0.1272 0.7509 1
Fe Fe12 1 0.0000 0.0000 0.0000 1
Fe Fe13 1 0.0000 0.5000 0.0000 1
Fe Fe14 1 0.5000 0.0000 0.5000 1
Fe Fe15 1 0.5000 0.5000 0.0000 1
Sb Sb16 1 0.0000 0.0000 0.5000 1
Sb Sb17 1 0.0000 0.5000 0.5000 1
Sb Sb18 1 0.5000 0.0000 0.0000 1
Sb Sb19 1 0.5000 0.5000 0.5000 1
O O20 2 0.0227 0.6175 0.6995 1
O O21 2 0.0248 0.3984 0.8244 1
O O22 2 0.0761 0.9005 0.3778 1
O O23 2 0.0816 0.1772 0.2022 1
O O24 2 0.0896 0.9097 0.1194 1
O O25 2 0.0969 0.1754 0.4782 1
O O26 2 0.1183 0.6984 0.5219 1
O O27 2 0.1269 0.4200 0.0967 1
O O28 2 0.1744 0.0819 0.7005 1
O O29 2 0.1781 0.1019 0.9741 1
O O30 2 0.1991 0.5210 0.6172 1
O O31 2 0.2059 0.6760 0.0849 1
O O32 2 0.2935 0.4136 0.8227 1
O O33 2 0.3018 0.8822 0.9786 1
O O34 2 0.3215 0.7905 0.4126 1
O O35 2 0.3250 0.5225 0.3991 1
O O36 2 0.3739 0.4041 0.0809 1
O O37 2 0.3796 0.9770 0.8014 1
O O38 2 0.4035 0.0241 0.3224 1
O O39 2 0.4075 0.3829 0.5842 1
O O40 2 0.4220 0.1259 0.6008 1
O O41 2 0.4220 0.3026 0.3259 1
O O42 2 0.4739 0.6759 0.1005 1
O O43 2 0.4777 0.8008 0.8818 1
] | 1.668 | 0.014 | 0.4158 | 0.0199 |
MP | DyCuTe2 | data_[Dy2Cu2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9069]
_cell_length_b [4.3395]
_cell_length_c [7.4820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [DyCuTe2]
_chemical_formula_sum '[Dy2 Cu2 Te4]'
_cell_volume [224.2422]
_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 1 0.0000 0.0000 0.0000 1
Dy Dy1 1 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.3510 0.5000 0.8376 1
Te Te3 2 0.2610 0.5000 0.1748 1
Te Te4 2 0.2659 0.0000 0.6615 1
] | 0.12 | 0.017 | 0.074 | 0.0232 |
MP | MgTi(BiO3)2 | data_[Mg3Ti3Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6304]
_cell_length_b [5.6304]
_cell_length_c [14.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgTi(BiO3)2]
_chemical_formula_sum '[Mg3 Ti3 Bi6 O18]'
_cell_volume [388.3855]
_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
[
Mg Mg0 3 0.0000 0.0000 0.7862 1
Ti Ti1 3 0.0000 0.0000 0.2850 1
Bi Bi2 3 0.0000 0.0000 0.0105 1
Bi Bi3 3 0.0000 0.0000 0.5033 1
O O4 9 0.0031 0.5686 0.5559 1
O O5 9 0.0288 0.4301 0.0535 1
] | 2.786 | 0.011 | 0.5308 | 0.0164 |
MP | Pm2Se3 | data_[Pm8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4593]
_cell_length_b [4.1513]
_cell_length_c [11.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pm2Se3]
_chemical_formula_sum '[Pm8 Se12]'
_cell_volume [531.9129]
_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
[
Pm Pm0 4 0.0117 0.2500 0.1871 1
Pm Pm1 4 0.1937 0.2500 0.5021 1
Se Se2 4 0.0448 0.7500 0.3747 1
Se Se3 4 0.1201 0.2500 0.9442 1
Se Se4 4 0.2278 0.7500 0.6981 1
] | 0.486 | 0.0 | 0.2012 | 0.0 |
MP | Ca10P6ClO24F | data_[Ca20P12Cl2O48F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.5909]
_cell_length_b [9.5909]
_cell_length_c [13.8327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ca10P6ClO24F]
_chemical_formula_sum '[Ca20 P12 Cl2 O48 F2]'
_cell_volume [1101.9444]
_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 3 0.0020 0.2443 0.6238 1
Ca Ca1 3 0.0056 0.2665 0.1252 1
Ca Ca2 3 0.2465 0.2442 0.8735 1
Ca Ca3 3 0.2646 0.2594 0.3731 1
Ca Ca4 1 0.3333 0.6667 0.2501 1
Ca Ca5 1 0.3333 0.6667 0.5015 1
Ca Ca6 1 0.3333 0.6667 0.7485 1
Ca Ca7 1 0.3333 0.6667 0.9994 1
Ca Ca8 1 0.6667 0.3333 0.2503 1
Ca Ca9 1 0.6667 0.3333 0.5012 1
Ca Ca10 1 0.6667 0.3333 0.7503 1
Ca Ca11 1 0.6667 0.3333 0.9969 1
P P12 3 0.0304 0.3996 0.8748 1
P P13 3 0.0327 0.4028 0.3763 1
P P14 3 0.3997 0.3674 0.1248 1
P P15 3 0.4022 0.3714 0.6257 1
Cl Cl16 1 0.0000 0.0000 0.1938 1
Cl Cl17 1 0.0000 0.0000 0.4397 1
O O18 3 0.0857 0.3429 0.7850 1
O O19 3 0.0871 0.3446 0.9655 1
O O20 3 0.0875 0.3455 0.2861 1
O O21 3 0.0921 0.3570 0.4682 1
O O22 3 0.1214 0.5877 0.8754 1
O O23 3 0.1245 0.5908 0.3724 1
O O24 3 0.1530 0.6693 0.1257 1
O O25 3 0.1545 0.6701 0.6259 1
O O26 3 0.3348 0.2511 0.0368 1
O O27 3 0.3451 0.2586 0.7157 1
O O28 3 0.3493 0.2616 0.5347 1
O O29 3 0.3587 0.2644 0.2176 1
O O30 3 0.4832 0.1548 0.8756 1
O O31 3 0.4849 0.1527 0.3759 1
O O32 3 0.5316 0.1217 0.6269 1
O O33 3 0.5364 0.1242 0.1191 1
F F34 1 0.0000 0.0000 0.6483 1
F F35 1 0.0000 0.0000 0.8789 1
] | 5.406 | 0.006 | 0.6927 | 0.0101 |
MP | KLiB4O7 | data_[K8Li8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5942]
_cell_length_b [11.3818]
_cell_length_c [12.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KLiB4O7]
_chemical_formula_sum '[K8 Li8 B32 O56]'
_cell_volume [1251.6480]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1388 0.5469 0.5984 1
K K1 4 0.1855 0.1238 0.1947 1
Li Li2 4 0.0704 0.6462 0.8804 1
Li Li3 4 0.2419 0.8275 0.2023 1
B B4 4 0.0018 0.3866 0.9632 1
B B5 4 0.0163 0.8679 0.3419 1
B B6 4 0.0574 0.2525 0.8100 1
B B7 4 0.0885 0.3955 0.3417 1
B B8 4 0.1062 0.8654 0.0106 1
B B9 4 0.1578 0.2704 0.4952 1
B B10 4 0.2109 0.9854 0.4334 1
B B11 4 0.2184 0.4303 0.8357 1
O O12 4 0.0113 0.2851 0.5368 1
O O13 4 0.0319 0.1576 0.7519 1
O O14 4 0.0342 0.7873 0.6061 1
O O15 4 0.0348 0.3219 0.2508 1
O O16 4 0.0397 0.9358 0.0939 1
O O17 4 0.0573 0.3427 0.0665 1
O O18 4 0.1264 0.4640 0.9189 1
O O19 4 0.1397 0.9589 0.5258 1
O O20 4 0.1518 0.9372 0.3393 1
O O21 4 0.1645 0.9419 0.9241 1
O O22 4 0.1681 0.4995 0.2953 1
O O23 4 0.1919 0.3229 0.7861 1
O O24 4 0.2006 0.3211 0.4016 1
O O25 4 0.2383 0.7948 0.0529 1
] | 5.338 | 0.0 | 0.6896 | 0.0 |
MP | Er2Cu(GeO3)4 | data_[Er2Cu1Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9925]
_cell_length_b [7.2344]
_cell_length_c [7.9585]
_cell_angle_alpha [66.4443]
_cell_angle_beta [87.0015]
_cell_angle_gamma [76.9108]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er2Cu(GeO3)4]
_chemical_formula_sum '[Er2 Cu1 Ge4 O12]'
_cell_volume [256.4129]
_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 0.0456 0.7697 0.4511 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.4173 0.3834 0.7946 1
Ge Ge3 2 0.4604 0.1667 0.2262 1
O O4 2 0.2050 0.4253 0.6094 1
O O5 2 0.2238 0.0666 0.3899 1
O O6 2 0.2477 0.0094 0.7956 1
O O7 2 0.2573 0.7768 0.1953 1
O O8 2 0.2683 0.3115 0.0123 1
O O9 2 0.4139 0.6587 0.7047 1
] | 0.719 | 0.031 | 0.2585 | 0.0374 |
MP | Sr3(InP2)2 | data_[Sr6In4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.9481]
_cell_length_b [16.3822]
_cell_length_c [4.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sr3(InP2)2]
_chemical_formula_sum '[Sr6 In4 P8]'
_cell_volume [493.2596]
_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 0.2079 0.3015 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
In In2 4 0.1325 0.5852 0.0000 1
P P3 4 0.2398 0.4318 0.0000 1
P P4 4 0.2475 0.1662 0.0000 1
] | 0.589 | 0.0 | 0.228 | 0.0 |
MP | Li2Cr3SbO8 | data_[Li4Cr6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9595]
_cell_length_b [5.9595]
_cell_length_c [9.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Cr3SbO8]
_chemical_formula_sum '[Li4 Cr6 Sb2 O16]'
_cell_volume [297.2887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0093 1
Li Li1 2 0.3333 0.6667 0.5960 1
Cr Cr2 6 0.1710 0.3420 0.2862 1
Sb Sb3 2 0.3333 0.6667 0.0122 1
O O4 6 0.0375 0.5188 0.1569 1
O O5 6 0.1655 0.3311 0.9049 1
O O6 2 0.0000 0.0000 0.1942 1
O O7 2 0.3333 0.6667 0.3929 1
] | 1.931 | 0.008 | 0.4474 | 0.0128 |
MP | RbHS | data_[Rb2H2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.4438]
_cell_length_b [5.9991]
_cell_length_c [3.3535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbHS]
_chemical_formula_sum '[Rb2 H2 S2]'
_cell_volume [137.0935]
_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 2 0.0000 0.6188 0.0000 1
H H1 2 0.0000 0.1430 0.0000 1
S S2 2 0.0000 0.1062 0.5000 1
] | 1.369 | 0.265 | 0.375 | 0.1912 |
MP | P2Os | data_[P4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1269]
_cell_length_b [5.9352]
_cell_length_c [2.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P2Os]
_chemical_formula_sum '[P4 Os2]'
_cell_volume [89.7192]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1624 0.3722 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
] | 0.816 | 0.0 | 0.2793 | 0.0 |
MP | Ba2AlFe3O7 | data_[Ba2Al1Fe3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7696]
_cell_length_b [4.7480]
_cell_length_c [10.8668]
_cell_angle_alpha [84.2762]
_cell_angle_beta [88.3805]
_cell_angle_gamma [88.0791]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2AlFe3O7]
_chemical_formula_sum '[Ba2 Al1 Fe3 O7]'
_cell_volume [193.3556]
_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 0.4825 0.4584 0.1876 1
Ba Ba1 1 0.5094 0.5594 0.8234 1
Al Al2 1 0.6431 0.5031 0.4986 1
Fe Fe3 1 0.0272 0.0772 0.6426 1
Fe Fe4 1 0.9877 0.9206 0.3674 1
Fe Fe5 1 0.9981 0.0357 0.0058 1
O O6 1 0.0025 0.9950 0.8315 1
O O7 1 0.4826 0.7672 0.3797 1
O O8 1 0.5014 0.2624 0.6230 1
O O9 1 0.9216 0.3058 0.3944 1
O O10 1 0.9508 0.7333 0.5565 1
O O11 1 0.9941 0.4521 0.0044 1
O O12 1 0.9988 0.9298 0.1853 1
] | 1.278 | 0.137 | 0.3613 | 0.1179 |
MP | SrDyCoO4 | data_[Sr4Dy4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3222]
_cell_length_b [12.2718]
_cell_length_c [5.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrDyCoO4]
_chemical_formula_sum '[Sr4 Dy4 Co4 O16]'
_cell_volume [350.6979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3964 0.2500 1
Dy Dy1 4 0.0000 0.1139 0.2500 1
Co Co2 4 0.0000 0.2500 0.7500 1
O O3 8 0.2500 0.2500 0.0000 1
O O4 4 0.0000 0.0664 0.7500 1
O O5 4 0.0000 0.4102 0.7500 1
] | 0.985 | 0.116 | 0.3121 | 0.104 |
MP | VHg4P2O9 | data_[V4Hg16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2058]
_cell_length_b [16.9887]
_cell_length_c [9.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VHg4P2O9]
_chemical_formula_sum '[V4 Hg16 P8 O36]'
_cell_volume [1130.7641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1301 0.2500 0.7669 1
Hg Hg1 8 0.1293 0.5956 0.4697 1
Hg Hg2 8 0.1353 0.5803 0.7485 1
P P3 8 0.1433 0.6131 0.1099 1
O O4 8 0.0318 0.1663 0.9018 1
O O5 8 0.1314 0.5559 0.2424 1
O O6 8 0.1617 0.5590 0.9759 1
O O7 8 0.1804 0.1661 0.6189 1
O O8 4 0.1401 0.7500 0.3242 1
] | 1.618 | 0.0 | 0.4094 | 0.0 |
MP | Mo(PO3)5 | data_[Mo2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3346]
_cell_length_b [14.0177]
_cell_length_c [9.0224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mo(PO3)5]
_chemical_formula_sum '[Mo2 P10 O30]'
_cell_volume [655.3454]
_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
[
Mo Mo0 2 0.5000 0.0000 0.5000 1
P P1 4 0.0075 0.6425 0.5244 1
P P2 4 0.3499 0.5783 0.8202 1
P P3 2 0.4851 0.2500 0.9916 1
O O4 4 0.1274 0.6431 0.7019 1
O O5 4 0.1586 0.5813 0.4391 1
O O6 4 0.2298 0.5220 0.9206 1
O O7 4 0.2798 0.1207 0.5065 1
O O8 4 0.4597 0.1633 0.1031 1
O O9 4 0.4933 0.0293 0.2819 1
O O10 2 0.0354 0.7500 0.4739 1
O O11 2 0.2658 0.2500 0.8505 1
O O12 2 0.2666 0.7500 0.0613 1
] | 0.149 | 0.0 | 0.087 | 0.0 |
MP | BaNpO4 | data_[Ba4Np4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Np 1.3600 1.7500 1.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8478]
_cell_length_b [8.1907]
_cell_length_c [8.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaNpO4]
_chemical_formula_sum '[Ba4 Np4 O16]'
_cell_volume [395.5651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.4773 0.1973 0.2500 1
Np Np1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2931 0.5747 0.5691 1
O O3 4 0.1170 0.5245 0.2500 1
O O4 4 0.1435 0.2500 0.0000 1
] | 0.511 | 0.0 | 0.208 | 0.0 |
MP | Na3(NiO2)5 | data_[Na3Ni5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [4.9077]
_cell_length_b [6.3950]
_cell_length_c [7.1748]
_cell_angle_alpha [110.0570]
_cell_angle_beta [98.0373]
_cell_angle_gamma [105.4995]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3(NiO2)5]
_chemical_formula_sum '[Na3 Ni5 O10]'
_cell_volume [197.0559]
_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 2 0.3040 0.1014 0.6050 1
Na Na1 1 0.5000 0.5000 0.0000 1
Ni Ni2 2 0.0963 0.2004 0.2026 1
Ni Ni3 2 0.2997 0.6005 0.5957 1
Ni Ni4 1 0.5000 0.0000 0.0000 1
O O5 2 0.0019 0.3004 0.4899 1
O O6 2 0.1977 0.1050 0.9159 1
O O7 2 0.2185 0.6855 0.8554 1
O O8 2 0.3949 0.5092 0.3326 1
O O9 2 0.4057 0.1006 0.2934 1
] | 0.414 | 0.007 | 0.1808 | 0.0115 |
MP | K2Mg2Si2O7 | data_[K2Mg2Si2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.1476]
_cell_length_b [5.1476]
_cell_length_c [6.6606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [K2Mg2Si2O7]
_chemical_formula_sum '[K2 Mg2 Si2 O7]'
_cell_volume [152.8438]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.5000 1
Mg Mg1 2 0.3333 0.6667 0.0000 1
Si Si2 2 0.0000 0.0000 0.2423 1
O O3 6 0.0000 0.3100 0.8186 1
O O4 1 0.0000 0.0000 0.5000 1
] | 4.957 | 0.035 | 0.671 | 0.0411 |
MP | LiFe2(CO3)4 | data_[Li1Fe2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4774]
_cell_length_b [6.8188]
_cell_length_c [8.0105]
_cell_angle_alpha [84.4724]
_cell_angle_beta [76.3958]
_cell_angle_gamma [66.3957]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2(CO3)4]
_chemical_formula_sum '[Li1 Fe2 C4 O12]'
_cell_volume [266.4622]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2325 0.5334 0.1778 1
Fe Fe1 1 0.6348 0.5177 0.5043 1
Fe Fe2 1 0.9111 0.9777 0.9979 1
C C3 1 0.3458 0.6217 0.7859 1
C C4 1 0.7139 0.8675 0.2832 1
C C5 1 0.7974 0.3597 0.2099 1
C C6 1 0.8721 0.1208 0.7094 1
O O7 1 0.0980 0.0648 0.7589 1
O O8 1 0.1902 0.6793 0.9385 1
O O9 1 0.2543 0.5945 0.6583 1
O O10 1 0.5432 0.4197 0.2950 1
O O11 1 0.5879 0.9482 0.1571 1
O O12 1 0.5950 0.8133 0.4248 1
O O13 1 0.6023 0.5863 0.7551 1
O O14 1 0.6829 0.0799 0.8230 1
O O15 1 0.8307 0.2064 0.5657 1
O O16 1 0.8874 0.2519 0.0712 1
O O17 1 0.9511 0.4194 0.2759 1
O O18 1 0.9665 0.8482 0.2480 1
] | 0.07 | 0.087 | 0.0489 | 0.0835 |
MP | CaAs2(HO2)4 | data_[Ca2As4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7746]
_cell_length_b [7.9451]
_cell_length_c [8.7563]
_cell_angle_alpha [111.4036]
_cell_angle_beta [109.1530]
_cell_angle_gamma [92.8401]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAs2(HO2)4]
_chemical_formula_sum '[Ca2 As4 H8 O16]'
_cell_volume [346.7196]
_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 0.3090 0.1847 0.0823 1
As As1 2 0.0223 0.7592 0.6571 1
As As2 2 0.3283 0.7705 0.1840 1
H H3 2 0.0850 0.8214 0.4318 1
H H4 2 0.2699 0.5167 0.4982 1
H H5 2 0.3512 0.3718 0.7284 1
H H6 1 0.0000 0.5000 0.0000 1
H H7 1 0.5000 0.0000 0.5000 1
O O8 2 0.0009 0.9362 0.8288 1
O O9 2 0.0268 0.6646 0.0407 1
O O10 2 0.0686 0.2131 0.5447 1
O O11 2 0.2300 0.4047 0.3822 1
O O12 2 0.2928 0.6791 0.6852 1
O O13 2 0.3291 0.8742 0.3943 1
O O14 2 0.4715 0.9081 0.1195 1
O O15 2 0.4788 0.5798 0.1776 1
] | 3.793 | 0.04 | 0.6047 | 0.0456 |
MP | H6PbCI3N | data_[H24Pb4C4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9914]
_cell_length_b [13.1227]
_cell_length_c [8.6501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6PbCI3N]
_chemical_formula_sum '[H24 Pb4 C4 I12 N4]'
_cell_volume [1020.6312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1095 0.1858 0.0039 1
H H1 8 0.1554 0.6813 0.9532 1
H H2 4 0.0218 0.2500 0.8605 1
H H3 4 0.0587 0.7500 0.8038 1
Pb Pb4 4 0.0000 0.0000 0.5000 1
C C5 4 0.0915 0.7500 0.9260 1
I I6 8 0.1794 0.0176 0.1736 1
I I7 4 0.0269 0.7500 0.4307 1
N N8 4 0.0460 0.2500 0.9788 1
] | 1.815 | 0.041 | 0.4339 | 0.0465 |
MP | Li4Mn5V(PO4)6 | data_[Li4Mn5V1P6O24]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5711]
_cell_length_b [8.6473]
_cell_length_c [8.7180]
_cell_angle_alpha [62.1952]
_cell_angle_beta [62.8220]
_cell_angle_gamma [62.9492]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5V(PO4)6]
_chemical_formula_sum '[Li4 Mn5 V1 P6 O24]'
_cell_volume [483.8595]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2674 0.8519 0.6466 1
Li Li1 1 0.6435 0.2653 0.8552 1
Li Li2 1 0.7443 0.1487 0.3590 1
Li Li3 1 0.8536 0.6477 0.2667 1
Mn Mn4 1 0.0161 0.0024 0.9920 1
Mn Mn5 1 0.1472 0.1495 0.1467 1
Mn Mn6 1 0.3489 0.3543 0.3526 1
Mn Mn7 1 0.4903 0.5035 0.4997 1
Mn Mn8 1 0.6548 0.6501 0.6567 1
V V9 1 0.8529 0.8489 0.8527 1
P P10 1 0.0547 0.7522 0.4467 1
P P11 1 0.2469 0.5473 0.9523 1
P P12 1 0.4465 0.0503 0.7491 1
P P13 1 0.5552 0.9532 0.2477 1
P P14 1 0.7520 0.4441 0.0538 1
P P15 1 0.9404 0.2460 0.5502 1
O O16 1 0.0056 0.8121 0.6099 1
O O17 1 0.0586 0.9223 0.2630 1
O O18 1 0.0906 0.7425 0.9274 1
O O19 1 0.1020 0.3002 0.5103 1
O O20 1 0.1821 0.3896 0.9926 1
O O21 1 0.2445 0.6058 0.4310 1
O O22 1 0.2566 0.0733 0.8997 1
O O23 1 0.3097 0.5185 0.1013 1
O O24 1 0.3891 0.0069 0.1900 1
O O25 1 0.3952 0.5708 0.7579 1
O O26 1 0.4576 0.2334 0.5877 1
O O27 1 0.4686 0.9007 0.6843 1
O O28 1 0.5476 0.0989 0.3051 1
O O29 1 0.5710 0.7577 0.3976 1
O O30 1 0.6047 0.9987 0.8210 1
O O31 1 0.6086 0.4256 0.2470 1
O O32 1 0.6870 0.4624 0.9072 1
O O33 1 0.7474 0.9236 0.0891 1
O O34 1 0.7481 0.3991 0.5804 1
O O35 1 0.8181 0.6043 0.0048 1
O O36 1 0.9041 0.6889 0.4642 1
O O37 1 0.9079 0.2509 0.0770 1
O O38 1 0.9234 0.0881 0.7454 1
O O39 1 0.9574 0.1871 0.4012 1
] | 0.245 | 0.081 | 0.1253 | 0.079 |
MP | Li2Ti(CoO3)2 | data_[Li8Ti4Co8O24]
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 [Cmce]
_cell_length_a [8.8558]
_cell_length_b [5.1479]
_cell_length_c [10.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Ti(CoO3)2]
_chemical_formula_sum '[Li8 Ti4 Co8 O24]'
_cell_volume [457.9631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0917 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Co Co2 8 0.1632 0.0000 0.5000 1
O O3 16 0.1688 0.1587 0.8922 1
O O4 8 0.0000 0.1777 0.5989 1
] | 0.91 | 0.116 | 0.298 | 0.104 |
MP | Pr3GePO9 | data_[Pr12Ge4P4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
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 [7.1344]
_cell_length_b [12.6151]
_cell_length_c [9.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr3GePO9]
_chemical_formula_sum '[Pr12 Ge4 P4 O36]'
_cell_volume [798.4728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0384 0.6334 0.3707 1
Pr Pr1 4 0.3646 0.1097 0.8752 1
Pr Pr2 4 0.3879 0.6290 0.1441 1
Ge Ge3 4 0.1956 0.6026 0.7355 1
P P4 4 0.2213 0.1634 0.5229 1
O O5 4 0.0014 0.6566 0.1079 1
O O6 4 0.0622 0.0750 0.9116 1
O O7 4 0.1766 0.6744 0.8806 1
O O8 4 0.2392 0.2434 0.6501 1
O O9 4 0.2868 0.0556 0.6066 1
O O10 4 0.2898 0.0288 0.2729 1
O O11 4 0.3126 0.6740 0.6340 1
O O12 4 0.3711 0.5785 0.3765 1
O O13 4 0.3715 0.2038 0.4590 1
] | 4.78 | 0.0 | 0.6619 | 0.0 |
MP | LaMg30BO32 | data_[La1Mg30B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6324]
_cell_length_b [8.6324]
_cell_length_c [8.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaMg30BO32]
_chemical_formula_sum '[La1 Mg30 B1 O32]'
_cell_volume [643.2325]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2595 0.2577 1
Mg Mg2 8 0.2536 0.5000 0.2483 1
Mg Mg3 4 0.2519 0.2519 0.5000 1
Mg Mg4 4 0.2618 0.2618 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
B B9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2492 0.2492 0.2488 1
O O11 4 0.0000 0.2520 0.5000 1
O O12 4 0.0000 0.2665 0.0000 1
O O13 4 0.0000 0.5000 0.2550 1
O O14 4 0.2373 0.5000 0.0000 1
O O15 4 0.2481 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2684 1
O O17 2 0.5000 0.5000 0.2652 1
] | 1.987 | 0.156 | 0.4537 | 0.1299 |
MP | La4BrCl3O4 | data_[La4Br1Cl3O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1331]
_cell_length_b [4.1331]
_cell_length_c [14.3362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La4BrCl3O4]
_chemical_formula_sum '[La4 Br1 Cl3 O4]'
_cell_volume [244.8981]
_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
[
La La0 1 0.0000 0.0000 0.0829 1
La La1 1 0.0000 0.0000 0.5872 1
La La2 1 0.5000 0.5000 0.4186 1
La La3 1 0.5000 0.5000 0.9142 1
Br Br4 1 0.0000 0.0000 0.3142 1
Cl Cl5 1 0.0000 0.0000 0.8166 1
Cl Cl6 1 0.5000 0.5000 0.1805 1
Cl Cl7 1 0.5000 0.5000 0.6837 1
O O8 2 0.0000 0.5000 0.5025 1
O O9 2 0.0000 0.5000 0.9985 1
] | 3.931 | 0.004 | 0.6135 | 0.0073 |
MP | V2(OF)3 | data_[V2O3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1853]
_cell_length_b [5.2495]
_cell_length_c [5.3489]
_cell_angle_alpha [60.8099]
_cell_angle_beta [89.7699]
_cell_angle_gamma [60.5744]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2(OF)3]
_chemical_formula_sum '[V2 O3 F3]'
_cell_volume [105.2616]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0163 0.0090 0.0224 1
V V1 1 0.5097 0.0012 0.5436 1
O O2 1 0.1743 0.0688 0.2408 1
O O3 1 0.2505 0.0755 0.7342 1
O O4 1 0.8132 0.9321 0.7392 1
F F5 1 0.3360 0.4899 0.2332 1
F F6 1 0.6607 0.5083 0.7378 1
F F7 1 0.7394 0.9153 0.2489 1
] | 1.668 | 0.023 | 0.4158 | 0.0295 |
MP | K2CrMo6H19O32 | data_[K4Cr2Mo12H38O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7740]
_cell_length_b [11.0017]
_cell_length_c [12.7895]
_cell_angle_alpha [100.8679]
_cell_angle_beta [94.7496]
_cell_angle_gamma [98.6563]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CrMo6H19O32]
_chemical_formula_sum '[K4 Cr2 Mo12 H38 O64]'
_cell_volume [1462.1413]
_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 0.0655 0.0247 0.6666 1
K K1 2 0.0694 0.4190 0.2220 1
Cr Cr2 1 0.5000 0.0000 0.0000 1
Cr Cr3 1 0.5000 0.5000 0.5000 1
Mo Mo4 2 0.2104 0.8262 0.9053 1
Mo Mo5 2 0.2108 0.5808 0.5396 1
Mo Mo6 2 0.2333 0.1373 0.9967 1
Mo Mo7 2 0.2367 0.2744 0.4689 1
Mo Mo8 2 0.4771 0.8082 0.5708 1
Mo Mo9 2 0.4790 0.6860 0.9227 1
H H10 2 0.0407 0.7260 0.2213 1
H H11 2 0.0594 0.3650 0.8659 1
H H12 2 0.1189 0.5425 0.0005 1
H H13 2 0.1217 0.8330 0.4631 1
H H14 2 0.1500 0.9237 0.1367 1
H H15 2 0.1933 0.9991 0.2546 1
H H16 2 0.2207 0.9491 0.4640 1
H H17 2 0.2261 0.4666 0.0050 1
H H18 2 0.3271 0.6673 0.2323 1
H H19 2 0.3286 0.1957 0.7439 1
H H20 2 0.3384 0.7257 0.7390 1
H H21 2 0.3600 0.4448 0.6577 1
H H22 2 0.3633 0.0316 0.8255 1
H H23 2 0.3705 0.6134 0.3774 1
H H24 2 0.3767 0.5349 0.2107 1
H H25 2 0.3772 0.8422 0.0974 1
H H26 2 0.3796 0.1118 0.6492 1
H H27 2 0.4137 0.3608 0.3141 1
H H28 2 0.4222 0.1076 0.1760 1
O O29 2 0.0137 0.3562 0.7938 1
O O30 2 0.1180 0.8338 0.7899 1
O O31 2 0.1215 0.5533 0.6414 1
O O32 2 0.1300 0.9245 0.4665 1
O O33 2 0.1318 0.1431 0.8860 1
O O34 2 0.1320 0.7020 0.9541 1
O O35 2 0.1338 0.6731 0.4687 1
O O36 2 0.1345 0.4582 0.0072 1
O O37 2 0.1508 0.2388 0.5722 1
O O38 2 0.1551 0.9145 0.2133 1
O O39 2 0.1690 0.1644 0.3538 1
O O40 2 0.1730 0.4212 0.4356 1
O O41 2 0.1742 0.9624 0.0127 1
O O42 2 0.1758 0.2160 0.1078 1
O O43 2 0.2903 0.3478 0.7514 1
O O44 2 0.3208 0.5840 0.2517 1
O O45 2 0.3326 0.8295 0.2118 1
O O46 2 0.3382 0.7353 0.8291 1
O O47 2 0.3399 0.7150 0.6378 1
O O48 2 0.3507 0.0051 0.8952 1
O O49 2 0.3522 0.1118 0.7205 1
O O50 2 0.3550 0.4527 0.5820 1
O O51 2 0.3734 0.2670 0.9766 1
O O52 2 0.3811 0.1950 0.5123 1
O O53 2 0.3911 0.8963 0.5037 1
O O54 2 0.3913 0.5757 0.9791 1
O O55 2 0.3924 0.6211 0.4574 1
O O56 2 0.3936 0.8419 0.0203 1
O O57 2 0.4130 0.3504 0.3895 1
O O58 2 0.4182 0.1187 0.1001 1
O O59 2 0.4536 0.0938 0.3068 1
O O60 2 0.4632 0.3975 0.1898 1
] | 0.696 | 0.104 | 0.2534 | 0.0957 |
MP | Ba2SiS4 | data_[Ba8Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9983]
_cell_length_b [6.8258]
_cell_length_c [12.4097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2SiS4]
_chemical_formula_sum '[Ba8 Si4 S16]'
_cell_volume [762.2118]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0182 0.7500 0.3297 1
Ba Ba1 4 0.1302 0.2500 0.0788 1
Si Si2 4 0.2305 0.2500 0.4243 1
S S3 8 0.1762 0.0049 0.8538 1
S S4 4 0.0043 0.7500 0.5931 1
S S5 4 0.1902 0.7500 0.0873 1
] | 3.001 | 0.0 | 0.5483 | 0.0 |
MP | Sr2FeCO3F5 | data_[Sr8Fe4C4O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6122]
_cell_length_b [8.9477]
_cell_length_c [13.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2FeCO3F5]
_chemical_formula_sum '[Sr8 Fe4 C4 O12 F20]'
_cell_volume [674.5812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3077 0.6403 0.0859 1
Sr Sr1 4 0.3089 0.1093 0.0970 1
Fe Fe2 4 0.1899 0.6282 0.8277 1
C C3 4 0.1818 0.1240 0.8647 1
O O4 4 0.0076 0.1223 0.9098 1
O O5 4 0.1349 0.1298 0.7680 1
O O6 4 0.4120 0.1199 0.9161 1
F F7 4 0.0814 0.0128 0.4154 1
F F8 4 0.1060 0.7174 0.4157 1
F F9 4 0.3319 0.0373 0.2723 1
F F10 4 0.3353 0.7169 0.2638 1
F F11 4 0.4747 0.1299 0.5667 1
] | 1.841 | 0.0 | 0.437 | 0.0 |
MP | Li9Cr12Fe7O48 | data_[Li9Cr12Fe7O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1115]
_cell_length_b [10.3914]
_cell_length_c [17.5216]
_cell_angle_alpha [90.1621]
_cell_angle_beta [90.1849]
_cell_angle_gamma [90.1338]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Cr12Fe7O48]
_chemical_formula_sum '[Li9 Cr12 Fe7 O48]'
_cell_volume [930.6606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0916 0.7506 0.7479 1
Li Li1 1 0.2433 0.5762 0.0322 1
Li Li2 1 0.2468 0.0813 0.5239 1
Li Li3 1 0.2475 0.4181 0.5240 1
Li Li4 1 0.2630 0.7408 0.2002 1
Li Li5 1 0.7450 0.2499 0.8055 1
Li Li6 1 0.7527 0.0810 0.9722 1
Li Li7 1 0.7622 0.7459 0.3014 1
Li Li8 1 0.9114 0.2541 0.2552 1
Cr Cr9 1 0.2247 0.5308 0.3452 1
Cr Cr10 1 0.2254 0.9706 0.3436 1
Cr Cr11 1 0.2265 0.2487 0.0563 1
Cr Cr12 1 0.2790 0.0280 0.8449 1
Cr Cr13 1 0.2815 0.7508 0.5560 1
Cr Cr14 1 0.2817 0.4709 0.8456 1
Cr Cr15 1 0.7181 0.9713 0.1527 1
Cr Cr16 1 0.7210 0.2493 0.4425 1
Cr Cr17 1 0.7233 0.5282 0.1565 1
Cr Cr18 1 0.7702 0.0308 0.6556 1
Cr Cr19 1 0.7714 0.4690 0.6554 1
Cr Cr20 1 0.7733 0.7537 0.9455 1
Fe Fe21 1 0.2426 0.9306 0.0266 1
Fe Fe22 1 0.2494 0.2488 0.6974 1
Fe Fe23 1 0.4114 0.2522 0.2509 1
Fe Fe24 1 0.5894 0.7498 0.7497 1
Fe Fe25 1 0.7531 0.9283 0.4716 1
Fe Fe26 1 0.7544 0.5703 0.4716 1
Fe Fe27 1 0.7573 0.4273 0.9757 1
O O28 1 0.0481 0.1093 0.6317 1
O O29 1 0.0486 0.3905 0.6324 1
O O30 1 0.0536 0.7622 0.0002 1
O O31 1 0.0969 0.1229 0.7904 1
O O32 1 0.0994 0.8777 0.5344 1
O O33 1 0.1006 0.5015 0.9224 1
O O34 1 0.1019 0.9962 0.9250 1
O O35 1 0.1027 0.6228 0.5346 1
O O36 1 0.1060 0.3735 0.7903 1
O O37 1 0.1670 0.3915 0.2986 1
O O38 1 0.1688 0.2503 0.1498 1
O O39 1 0.1700 0.1102 0.2972 1
O O40 1 0.3440 0.8897 0.7989 1
O O41 1 0.3459 0.6094 0.8002 1
O O42 1 0.3487 0.7504 0.6498 1
O O43 1 0.3951 0.1136 0.0331 1
O O44 1 0.3953 0.8746 0.2885 1
O O45 1 0.4009 0.6258 0.2916 1
O O46 1 0.4037 0.5012 0.4229 1
O O47 1 0.4060 0.9988 0.4218 1
O O48 1 0.4120 0.3735 0.0341 1
O O49 1 0.4349 0.8943 0.1233 1
O O50 1 0.4525 0.6044 0.1303 1
O O51 1 0.4556 0.2492 0.4969 1
O O52 1 0.5498 0.1045 0.8692 1
O O53 1 0.5595 0.3941 0.8730 1
O O54 1 0.5600 0.7511 0.5003 1
O O55 1 0.5769 0.8770 0.9682 1
O O56 1 0.5793 0.1271 0.7074 1
O O57 1 0.5819 0.3739 0.7080 1
O O58 1 0.6013 0.9976 0.5771 1
O O59 1 0.6053 0.5019 0.5763 1
O O60 1 0.6093 0.6222 0.9672 1
O O61 1 0.6508 0.2487 0.3486 1
O O62 1 0.6568 0.1086 0.1980 1
O O63 1 0.6585 0.3886 0.2022 1
O O64 1 0.8298 0.8934 0.7032 1
O O65 1 0.8311 0.6066 0.7034 1
O O66 1 0.8312 0.7531 0.8520 1
O O67 1 0.8819 0.8767 0.2080 1
O O68 1 0.9010 0.1193 0.4636 1
O O69 1 0.9015 0.3788 0.4641 1
O O70 1 0.9016 0.6241 0.2101 1
O O71 1 0.9039 0.4973 0.0775 1
O O72 1 0.9128 0.9992 0.0758 1
O O73 1 0.9440 0.6078 0.3708 1
O O74 1 0.9457 0.8941 0.3686 1
O O75 1 0.9508 0.2529 0.0034 1
] | 0.159 | 0.076 | 0.0913 | 0.0752 |
MP | K2MgZr(MoO4)4 | data_[K4Mg2Zr2Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8993]
_cell_length_b [5.8794]
_cell_length_c [10.1919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2MgZr(MoO4)4]
_chemical_formula_sum '[K4 Mg2 Zr2 Mo8 O32]'
_cell_volume [883.0003]
_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 0.2421 0.0000 0.2507 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Zr Zr2 2 0.0000 0.5000 0.5000 1
Mo Mo3 4 0.1233 0.5000 0.2851 1
Mo Mo4 4 0.1264 0.0000 0.7974 1
O O5 8 0.0854 0.2483 0.1655 1
O O6 8 0.0869 0.2549 0.6711 1
O O7 4 0.0846 0.5000 0.4206 1
O O8 4 0.0873 0.0000 0.9228 1
O O9 4 0.2425 0.5000 0.4023 1
O O10 4 0.2448 0.0000 0.9178 1
] | 3.064 | 0.0 | 0.5532 | 0.0 |
MP | LiCrSnO4 | data_[Li4Cr4Sn4O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.0969]
_cell_length_b [6.0969]
_cell_length_c [8.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiCrSnO4]
_chemical_formula_sum '[Li4 Cr4 Sn4 O16]'
_cell_volume [317.9061]
_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 0.2326 0.0000 1
Cr Cr1 4 0.2431 0.5000 0.2500 1
Sn Sn2 4 0.2517 0.2517 0.6250 1
O O3 8 0.0202 0.2619 0.2510 1
O O4 8 0.2625 0.4815 0.0138 1
] | 1.592 | 0.088 | 0.406 | 0.0842 |
MP | LiVAsO5 | data_[Li4V4As4O20]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5867]
_cell_length_b [6.5879]
_cell_length_c [7.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiVAsO5]
_chemical_formula_sum '[Li4 V4 As4 O20]'
_cell_volume [381.5223]
_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
V V1 4 0.1686 0.2500 0.7262 1
As As2 4 0.1250 0.7500 0.6245 1
O O3 8 0.1280 0.5456 0.7643 1
O O4 4 0.0648 0.2500 0.4939 1
O O5 4 0.1142 0.7500 0.1720 1
O O6 4 0.1860 0.2500 0.9973 1
] | 1.649 | 0.002 | 0.4134 | 0.0042 |
MP | Al2Fe3(PO5)3 | data_[Al8Fe12P12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
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 [7.2254]
_cell_length_b [10.4801]
_cell_length_c [16.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2Fe3(PO5)3]
_chemical_formula_sum '[Al8 Fe12 P12 O60]'
_cell_volume [1206.5139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3595 0.6781 0.5099 1
Al Al1 4 0.3645 0.6725 0.1839 1
Fe Fe2 4 0.0146 0.6495 0.3698 1
Fe Fe3 4 0.0147 0.6364 0.0425 1
Fe Fe4 4 0.0308 0.6367 0.7128 1
P P5 4 0.2224 0.0961 0.9776 1
P P6 4 0.2241 0.0956 0.3209 1
P P7 4 0.2381 0.1036 0.6448 1
O O8 4 0.0827 0.1943 0.3559 1
O O9 4 0.0892 0.1859 0.0202 1
O O10 4 0.0905 0.1824 0.6891 1
O O11 4 0.1027 0.0484 0.8938 1
O O12 4 0.1066 0.0520 0.2327 1
O O13 4 0.1072 0.0472 0.5611 1
O O14 4 0.2493 0.6970 0.4077 1
O O15 4 0.2551 0.7109 0.7338 1
O O16 4 0.2648 0.5094 0.8828 1
O O17 4 0.2683 0.7061 0.0741 1
O O18 4 0.2812 0.5184 0.5358 1
O O19 4 0.2855 0.5154 0.2014 1
O O20 4 0.3896 0.1755 0.2998 1
O O21 4 0.3898 0.1857 0.6237 1
O O22 4 0.3939 0.1714 0.9601 1
] | 1.433 | 0.179 | 0.3843 | 0.1438 |
MP | MgNiO2 | data_[Mg3Ni3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0033]
_cell_length_b [3.0033]
_cell_length_c [14.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgNiO2]
_chemical_formula_sum '[Mg3 Ni3 O6]'
_cell_volume [113.6725]
_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
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
Ni Ni1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2507 1
] | 3.403 | 0.002 | 0.5784 | 0.0042 |
MP | KB6(HO)6 | data_[K4B24H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2064]
_cell_length_b [10.2578]
_cell_length_c [11.2108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KB6(HO)6]
_chemical_formula_sum '[K4 B24 H24 O24]'
_cell_volume [672.5856]
_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 0.2533 0.0510 0.9876 1
B B1 4 0.2286 0.5586 0.9196 1
B B2 4 0.2926 0.0588 0.3280 1
B B3 4 0.3048 0.1048 0.4861 1
B B4 4 0.3957 0.6042 0.8567 1
B B5 4 0.4202 0.5285 0.1147 1
B B6 4 0.4755 0.6599 0.0325 1
H H7 4 0.0771 0.1966 0.1808 1
H H8 4 0.0849 0.1709 0.5291 1
H H9 4 0.1173 0.0482 0.6763 1
H H10 4 0.1450 0.7163 0.6827 1
H H11 4 0.3451 0.6395 0.2310 1
H H12 4 0.4164 0.6926 0.6228 1
O O13 4 0.0021 0.6145 0.8517 1
O O14 4 0.1198 0.1053 0.1814 1
O O15 4 0.1371 0.1965 0.4686 1
O O16 4 0.3083 0.6949 0.7342 1
O O17 4 0.3552 0.5456 0.2147 1
O O18 4 0.4588 0.7029 0.5542 1
] | 2.157 | 0.274 | 0.472 | 0.1958 |
MP | Sc4S3N2 | data_[Sc8S6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.4004]
_cell_length_b [13.6316]
_cell_length_c [3.5593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sc4S3N2]
_chemical_formula_sum '[Sc8 S6 N4]'
_cell_volume [310.5379]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2045 0.5637 0.0000 1
Sc Sc1 4 0.2068 0.3466 0.5000 1
S S2 4 0.1866 0.7064 0.5000 1
S S3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1202 0.4173 0.0000 1
] | 1.476 | 0.114 | 0.3903 | 0.1026 |
MP | Ba3Sr(CoO3)4 | data_[Ba3Sr1Co4O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.8305]
_cell_length_b [9.8209]
_cell_length_c [5.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Ba3Sr(CoO3)4]
_chemical_formula_sum '[Ba3 Sr1 Co4 O12]'
_cell_volume [269.1737]
_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 0.3315 0.0000 1
Ba Ba1 1 0.0000 0.8351 0.5000 1
Ba Ba2 1 0.5000 0.6669 0.0000 1
Sr Sr3 1 0.5000 0.1681 0.5000 1
Co Co4 2 0.2534 0.4960 0.5002 1
Co Co5 2 0.2540 0.0037 0.0004 1
O O6 2 0.0016 0.5707 0.7204 1
O O7 2 0.0189 0.0764 0.2221 1
O O8 2 0.4915 0.9326 0.7770 1
O O9 2 0.4946 0.4203 0.7182 1
O O10 1 0.0000 0.3455 0.5000 1
O O11 1 0.0000 0.8541 0.0000 1
O O12 1 0.5000 0.1524 0.0000 1
O O13 1 0.5000 0.6466 0.5000 1
] | 1.062 | 0.005 | 0.3259 | 0.0088 |
MP | CoSn3(PO4)4 | data_[Co1Sn3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1120]
_cell_length_b [6.1736]
_cell_length_c [10.4392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CoSn3(PO4)4]
_chemical_formula_sum '[Co1 Sn3 P4 O16]'
_cell_volume [329.4335]
_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
[
Co Co0 1 0.9408 0.0000 0.2736 1
Sn Sn1 1 0.0416 0.5000 0.7182 1
Sn Sn2 1 0.4502 0.5000 0.2150 1
Sn Sn3 1 0.5479 0.0000 0.7869 1
P P4 1 0.1275 0.0000 0.5988 1
P P5 1 0.4126 0.0000 0.0975 1
P P6 1 0.5699 0.5000 0.9189 1
P P7 1 0.8919 0.5000 0.3829 1
O O8 2 0.2718 0.1974 0.1663 1
O O9 2 0.2980 0.1909 0.6618 1
O O10 2 0.6967 0.2999 0.8470 1
O O11 2 0.7520 0.3049 0.3101 1
O O12 1 0.1149 0.0000 0.4548 1
O O13 1 0.1926 0.5000 0.3618 1
O O14 1 0.2758 0.5000 0.9154 1
O O15 1 0.3301 0.0000 0.9526 1
O O16 1 0.6799 0.5000 0.0582 1
O O17 1 0.7062 0.0000 0.1147 1
O O18 1 0.8311 0.5000 0.5231 1
O O19 1 0.8497 0.0000 0.6575 1
] | 0.864 | 0.084 | 0.289 | 0.0813 |
MP | Cs2WS4 | data_[Cs8W4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3957]
_cell_length_b [7.3951]
_cell_length_c [13.2064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2WS4]
_chemical_formula_sum '[Cs8 W4 S16]'
_cell_volume [1015.2715]
_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 0.0340 0.2500 0.3294 1
Cs Cs1 4 0.1532 0.7500 0.1011 1
W W2 4 0.2458 0.7500 0.4244 1
S S3 8 0.1678 0.0069 0.8555 1
S S4 4 0.0358 0.7500 0.3974 1
S S5 4 0.2129 0.2500 0.0886 1
] | 2.162 | 0.0 | 0.4725 | 0.0 |
MP | Li4TiV4Cr4O18 | data_[Li8Ti2V8Cr8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9761]
_cell_length_b [8.9635]
_cell_length_c [24.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4TiV4Cr4O18]
_chemical_formula_sum '[Li8 Ti2 V8 Cr8 O36]'
_cell_volume [665.7446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0445 0.6902 1
Li Li1 2 0.0000 0.0663 0.4937 1
Li Li2 2 0.0000 0.4348 0.5096 1
Li Li3 2 0.0000 0.4592 0.3130 1
Ti Ti4 2 0.0000 0.2441 0.3975 1
V V5 2 0.0000 0.2491 0.9999 1
V V6 2 0.0000 0.2531 0.6029 1
V V7 2 0.5000 0.1044 0.3028 1
V V8 2 0.5000 0.3930 0.6961 1
Cr Cr9 2 0.0000 0.2321 0.8099 1
Cr Cr10 2 0.0000 0.2665 0.1889 1
Cr Cr11 2 0.5000 0.1013 0.0868 1
Cr Cr12 2 0.5000 0.3974 0.9138 1
O O13 2 0.0000 0.0489 0.5863 1
O O14 2 0.0000 0.0626 0.3541 1
O O15 2 0.0000 0.1602 0.2566 1
O O16 2 0.0000 0.2484 0.0766 1
O O17 2 0.0000 0.2487 0.9243 1
O O18 2 0.0000 0.3421 0.7430 1
O O19 2 0.0000 0.4319 0.6437 1
O O20 2 0.0000 0.4535 0.4133 1
O O21 2 0.5000 0.0982 0.7848 1
O O22 2 0.5000 0.0986 0.0052 1
O O23 2 0.5000 0.1325 0.1652 1
O O24 2 0.5000 0.1906 0.4419 1
O O25 2 0.5000 0.2025 0.6601 1
O O26 2 0.5000 0.2960 0.3402 1
O O27 2 0.5000 0.3080 0.5573 1
O O28 2 0.5000 0.3642 0.8352 1
O O29 2 0.5000 0.3992 0.9955 1
O O30 2 0.5000 0.4029 0.2118 1
] | 1.349 | 0.089 | 0.3721 | 0.0849 |
MP | BaSr2(PO4)2 | data_[Ba3Sr6P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5352]
_cell_length_b [5.5352]
_cell_length_c [20.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaSr2(PO4)2]
_chemical_formula_sum '[Ba3 Sr6 P6 O24]'
_cell_volume [541.9277]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Sr Sr1 6 0.0000 0.0000 0.2093 1
P P2 6 0.0000 0.0000 0.4100 1
O O3 18 0.0268 0.5134 0.2306 1
O O4 6 0.0000 0.0000 0.3339 1
] | 5.308 | 0.014 | 0.6881 | 0.0199 |
MP | ErNiBi | data_[Er4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4501]
_cell_length_b [6.4501]
_cell_length_c [6.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErNiBi]
_chemical_formula_sum '[Er4 Ni4 Bi4]'
_cell_volume [268.3439]
_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 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
] | 0.17 | 0.0 | 0.096 | 0.0 |
MP | CaSbRh2 | data_[Ca2Sb2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8462]
_cell_length_b [11.3866]
_cell_length_c [17.2540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSbRh2]
_chemical_formula_sum '[Ca2 Sb2 Rh4]'
_cell_volume [1934.4318]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2434 0.5000 0.5000 1
] | 0.023 | 2.532 | 0.0205 | 0.7334 |
MP | NaIO2 | data_[Na8I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4288]
_cell_length_b [6.4288]
_cell_length_c [12.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaIO2]
_chemical_formula_sum '[Na8 I8 O16]'
_cell_volume [514.0207]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.2500 0.6250 1
I I1 8 0.0000 0.2500 0.1250 1
O O2 16 0.0000 0.2214 0.8316 1
] | 0.0 | 0.338 | 0.0 | 0.2269 |
MP | Li3V3O5F3 | data_[Li6V6O10F6]
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 [Cm]
_cell_length_a [10.3010]
_cell_length_b [6.0507]
_cell_length_c [5.8685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3V3O5F3]
_chemical_formula_sum '[Li6 V6 O10 F6]'
_cell_volume [300.7975]
_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 0.1206 0.5000 0.8731 1
Li Li1 2 0.1260 0.5000 0.3764 1
Li Li2 2 0.2458 0.0000 0.7300 1
V V3 4 0.3691 0.2459 0.3818 1
V V4 2 0.0053 0.0000 0.0112 1
O O5 4 0.1369 0.2392 0.1358 1
O O6 2 0.3767 0.5000 0.6248 1
O O7 2 0.3803 0.5000 0.1490 1
O O8 2 0.3840 0.0000 0.6043 1
F F9 4 0.1094 0.2611 0.6038 1
F F10 2 0.3809 0.0000 0.1385 1
] | 1.015 | 0.079 | 0.3176 | 0.0775 |
MP | MnZn4(IO3)10 | data_[Mn2Zn8I20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3050]
_cell_length_b [9.5741]
_cell_length_c [27.9454]
_cell_angle_alpha [90.4596]
_cell_angle_beta [90.0465]
_cell_angle_gamma [90.0657]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnZn4(IO3)10]
_chemical_formula_sum '[Mn2 Zn8 I20 O60]'
_cell_volume [1419.3247]
_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
[
Mn Mn0 1 0.8423 0.2552 0.6535 1
Mn Mn1 1 0.8431 0.2553 0.4530 1
Zn Zn2 1 0.3306 0.7456 0.5467 1
Zn Zn3 1 0.3317 0.7457 0.7470 1
Zn Zn4 1 0.3331 0.7455 0.3465 1
Zn Zn5 1 0.3342 0.7457 0.9468 1
Zn Zn6 1 0.3342 0.7457 0.1468 1
Zn Zn7 1 0.8343 0.2543 0.0532 1
Zn Zn8 1 0.8348 0.2545 0.8533 1
Zn Zn9 1 0.8352 0.2547 0.2529 1
I I10 1 0.2417 0.4002 0.9540 1
I I11 1 0.2418 0.4002 0.1540 1
I I12 1 0.2446 0.4014 0.3528 1
I I13 1 0.2452 0.4014 0.7553 1
I I14 1 0.2480 0.4027 0.5541 1
I I15 1 0.2641 0.9328 0.8477 1
I I16 1 0.2643 0.9330 0.2473 1
I I17 1 0.2644 0.9331 0.0475 1
I I18 1 0.2665 0.9303 0.6476 1
I I19 1 0.2668 0.9303 0.4472 1
I I20 1 0.7394 0.6042 0.4460 1
I I21 1 0.7396 0.6043 0.6462 1
I I22 1 0.7416 0.5999 0.0460 1
I I23 1 0.7419 0.6000 0.2459 1
I I24 1 0.7420 0.6000 0.8461 1
I I25 1 0.7593 0.0630 0.5523 1
I I26 1 0.7613 0.0656 0.3513 1
I I27 1 0.7624 0.0643 0.7535 1
I I28 1 0.7644 0.0670 0.1525 1
I I29 1 0.7645 0.0669 0.9525 1
O O30 1 0.0510 0.2762 0.3180 1
O O31 1 0.0514 0.2757 0.9183 1
O O32 1 0.0514 0.2758 0.1183 1
O O33 1 0.0541 0.0787 0.8311 1
O O34 1 0.0544 0.0789 0.0311 1
O O35 1 0.0548 0.0789 0.2310 1
O O36 1 0.0568 0.2767 0.5195 1
O O37 1 0.0571 0.2762 0.7198 1
O O38 1 0.0579 0.0760 0.6308 1
O O39 1 0.0587 0.0761 0.4306 1
O O40 1 0.0622 0.3975 0.0106 1
O O41 1 0.0623 0.3993 0.8116 1
O O42 1 0.0623 0.3975 0.2106 1
O O43 1 0.0689 0.3995 0.4097 1
O O44 1 0.0689 0.4013 0.6107 1
O O45 1 0.1063 0.8785 0.9033 1
O O46 1 0.1063 0.8779 0.7033 1
O O47 1 0.1065 0.8790 0.3031 1
O O48 1 0.1065 0.8784 0.5031 1
O O49 1 0.1070 0.8787 0.1032 1
O O50 1 0.1183 0.8025 0.8073 1
O O51 1 0.1188 0.7999 0.6073 1
O O52 1 0.1189 0.8023 0.2070 1
O O53 1 0.1194 0.7997 0.4070 1
O O54 1 0.1195 0.8025 0.0071 1
O O55 1 0.1240 0.5666 0.9302 1
O O56 1 0.1241 0.5666 0.1302 1
O O57 1 0.1241 0.5676 0.3292 1
O O58 1 0.1252 0.5664 0.7306 1
O O59 1 0.1253 0.5675 0.5296 1
O O60 1 0.5493 0.7298 0.6817 1
O O61 1 0.5501 0.7298 0.4815 1
O O62 1 0.5511 0.7243 0.8818 1
O O63 1 0.5514 0.7242 0.0817 1
O O64 1 0.5520 0.7242 0.2816 1
O O65 1 0.5537 0.9184 0.7705 1
O O66 1 0.5538 0.9162 0.5699 1
O O67 1 0.5543 0.9211 0.9690 1
O O68 1 0.5543 0.9211 0.1689 1
O O69 1 0.5545 0.9188 0.3683 1
O O70 1 0.5621 0.6024 0.1893 1
O O71 1 0.5622 0.6025 0.9894 1
O O72 1 0.5623 0.6041 0.3892 1
O O73 1 0.5624 0.6024 0.7895 1
O O74 1 0.5627 0.6041 0.5893 1
O O75 1 0.6017 0.1150 0.4964 1
O O76 1 0.6026 0.1174 0.6979 1
O O77 1 0.6060 0.1191 0.2953 1
O O78 1 0.6069 0.1213 0.0967 1
O O79 1 0.6070 0.1213 0.8968 1
O O80 1 0.6134 0.1948 0.5918 1
O O81 1 0.6138 0.1958 0.3912 1
O O82 1 0.6192 0.4393 0.6705 1
O O83 1 0.6193 0.1966 0.7934 1
O O84 1 0.6194 0.4392 0.4705 1
O O85 1 0.6196 0.1974 0.9929 1
O O86 1 0.6196 0.1976 0.1928 1
O O87 1 0.6239 0.4335 0.8698 1
O O88 1 0.6240 0.4334 0.2698 1
O O89 1 0.6241 0.4333 0.0698 1
] | 0.027 | 0.153 | 0.0232 | 0.128 |
MP | GaTe | data_[Ga12Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2263]
_cell_length_b [4.1502]
_cell_length_c [10.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaTe]
_chemical_formula_sum '[Ga12 Te12]'
_cell_volume [785.1531]
_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
[
Ga Ga0 4 0.0630 0.5000 0.0829 1
Ga Ga1 4 0.1390 0.0000 0.4160 1
Ga Ga2 4 0.2384 0.0000 0.3023 1
Te Te3 4 0.0437 0.5000 0.3239 1
Te Te4 4 0.1532 0.0000 0.0542 1
Te Te5 4 0.1631 0.0000 0.6728 1
] | 1.007 | 0.0 | 0.3161 | 0.0 |
MP | Na3CuAsCO7 | data_[Na6Cu2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3053]
_cell_length_b [6.7384]
_cell_length_c [9.2066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CuAsCO7]
_chemical_formula_sum '[Na6 Cu2 As2 C2 O14]'
_cell_volume [328.6772]
_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 0.2455 0.5029 0.7423 1
Na Na1 2 0.2312 0.2500 0.0793 1
Cu Cu2 2 0.2202 0.7500 0.3475 1
As As3 2 0.3076 0.2500 0.4209 1
C C4 2 0.2835 0.7500 0.0578 1
O O5 4 0.2250 0.0513 0.3079 1
O O6 2 0.0786 0.7500 0.1324 1
O O7 2 0.1746 0.2500 0.5840 1
O O8 2 0.2586 0.7500 0.9173 1
O O9 2 0.3638 0.7500 0.5520 1
O O10 2 0.4972 0.2500 0.8752 1
] | 0.15 | 0.01 | 0.0875 | 0.0152 |
MP | ThZr2F12 | data_[Th4Zr8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7501]
_cell_length_b [10.6349]
_cell_length_c [7.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThZr2F12]
_chemical_formula_sum '[Th4 Zr8 F48]'
_cell_volume [852.5682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.2213 0.0000 1
Zr Zr1 4 0.1490 0.5000 0.7743 1
Zr Zr2 4 0.1891 0.0000 0.5698 1
F F3 8 0.0676 0.3717 0.8667 1
F F4 8 0.0802 0.1397 0.3349 1
F F5 8 0.1819 0.3517 0.2789 1
F F6 8 0.2100 0.1438 0.1106 1
F F7 4 0.0000 0.3881 0.5000 1
F F8 4 0.2117 0.5000 0.5719 1
F F9 4 0.2222 0.0000 0.8592 1
F F10 2 0.0000 0.0000 0.0000 1
F F11 2 0.0000 0.0000 0.5000 1
] | 5.509 | 0.0 | 0.6975 | 0.0 |
MP | ErCrO3 | data_[Er4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5918]
_cell_length_b [7.6212]
_cell_length_c [5.2675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErCrO3]
_chemical_formula_sum '[Er4 Cr4 O12]'
_cell_volume [224.4788]
_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 0.0701 0.2500 0.9792 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1954 0.5605 0.1905 1
O O3 4 0.0447 0.7500 0.6187 1
] | 0.257 | 0.0 | 0.1297 | 0.0 |
MP | NdP5O14 | data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.1844]
_cell_length_b [8.9156]
_cell_length_c [9.1738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1078.3530]
_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 0.0000 0.2767 0.6885 1
P P1 8 0.1638 0.2364 0.0486 1
P P2 4 0.0000 0.3151 0.2537 1
P P3 4 0.1746 0.0000 0.5000 1
P P4 4 0.2034 0.5000 0.5000 1
O O5 8 0.0938 0.2157 0.1868 1
O O6 8 0.1124 0.2266 0.9060 1
O O7 8 0.1199 0.0815 0.6176 1
O O8 8 0.1497 0.4136 0.6151 1
O O9 8 0.2176 0.3905 0.0848 1
O O10 8 0.2456 0.1122 0.0819 1
O O11 4 0.0000 0.2877 0.4135 1
O O12 4 0.0000 0.4688 0.1893 1
] | 5.593 | 0.0 | 0.7013 | 0.0 |
MP | Cr(Si2O5)2 | data_[Cr4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.5269]
_cell_length_b [7.5269]
_cell_length_c [16.1997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Cr(Si2O5)2]
_chemical_formula_sum '[Cr4 Si16 O40]'
_cell_volume [917.7790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.5000 0.4104 1
Si Si1 16 0.1834 0.2693 0.6536 1
O O2 16 0.0282 0.2520 0.1349 1
O O3 16 0.1306 0.2929 0.9035 1
O O4 8 0.2201 0.2201 0.7500 1
] | 0.015 | 0.207 | 0.0146 | 0.16 |
MP | Li4Nb3Fe2Ni3O16 | data_[Li4Nb3Fe2Ni3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0523]
_cell_length_b [6.0609]
_cell_length_c [9.7496]
_cell_angle_alpha [91.2529]
_cell_angle_beta [90.3679]
_cell_angle_gamma [119.8392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Nb3Fe2Ni3O16]
_chemical_formula_sum '[Li4 Nb3 Fe2 Ni3 O16]'
_cell_volume [310.0888]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3296 0.6639 0.4040 1
Li Li1 1 0.6589 0.3293 0.8838 1
Li Li2 1 0.9752 0.9467 0.9856 1
Li Li3 1 0.9953 0.9890 0.5035 1
Nb Nb4 1 0.1769 0.3468 0.7172 1
Nb Nb5 1 0.3385 0.1708 0.2154 1
Nb Nb6 1 0.8355 0.1711 0.2132 1
Fe Fe7 1 0.3456 0.6991 0.9744 1
Fe Fe8 1 0.6857 0.3572 0.5064 1
Ni Ni9 1 0.1682 0.8290 0.7122 1
Ni Ni10 1 0.6626 0.8376 0.7129 1
Ni Ni11 1 0.8279 0.6572 0.2128 1
O O12 1 0.0034 0.0055 0.3161 1
O O13 1 0.0196 0.0014 0.8041 1
O O14 1 0.0322 0.4997 0.8490 1
O O15 1 0.1576 0.3160 0.1042 1
O O16 1 0.1722 0.8434 0.1010 1
O O17 1 0.3174 0.6672 0.6061 1
O O18 1 0.3448 0.2020 0.5952 1
O O19 1 0.4629 0.9617 0.8352 1
O O20 1 0.4765 0.5178 0.8474 1
O O21 1 0.5111 0.4686 0.3411 1
O O22 1 0.5159 0.0276 0.3310 1
O O23 1 0.6537 0.3113 0.0991 1
O O24 1 0.6705 0.8464 0.0977 1
O O25 1 0.8490 0.1839 0.5984 1
O O26 1 0.8554 0.6828 0.6008 1
O O27 1 0.9576 0.4667 0.3401 1
] | 0.494 | 0.092 | 0.2034 | 0.0871 |
MP | Na3YSi2O7 | data_[Na18Y6Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.5114]
_cell_length_b [9.5114]
_cell_length_c [13.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Na3YSi2O7]
_chemical_formula_sum '[Na18 Y6 Si12 O42]'
_cell_volume [1091.8874]
_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 0.0152 0.6852 0.0876 1
Na Na1 6 0.0157 0.6856 0.4126 1
Na Na2 2 0.0000 0.0000 0.0000 1
Na Na3 2 0.3333 0.6667 0.2501 1
Na Na4 2 0.3333 0.6667 0.7704 1
Y Y5 2 0.0000 0.0000 0.2498 1
Y Y6 2 0.3333 0.6667 0.0198 1
Y Y7 2 0.3333 0.6667 0.4822 1
Si Si8 6 0.0180 0.6721 0.8591 1
Si Si9 6 0.0190 0.6722 0.6408 1
O O10 6 0.0482 0.1991 0.3612 1
O O11 6 0.0482 0.1993 0.1390 1
O O12 6 0.0992 0.6809 0.7501 1
O O13 6 0.1235 0.5151 0.3792 1
O O14 6 0.1235 0.5150 0.1208 1
O O15 6 0.1710 0.7312 0.5658 1
O O16 6 0.1718 0.7308 0.9334 1
] | 4.007 | 0.007 | 0.6182 | 0.0115 |
MP | Na2TeO4 | data_[Na16Te8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7948]
_cell_length_b [5.2507]
_cell_length_c [14.0722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2TeO4]
_chemical_formula_sum '[Na16 Te8 O32]'
_cell_volume [775.5999]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0440 0.6098 0.1847 1
Na Na1 4 0.1295 0.2459 0.5345 1
Na Na2 4 0.3560 0.7371 0.1967 1
Na Na3 4 0.4330 0.2481 0.0993 1
Te Te4 4 0.2228 0.7240 0.4227 1
Te Te5 4 0.2907 0.2242 0.3168 1
O O6 4 0.0688 0.6490 0.9420 1
O O7 4 0.1385 0.0967 0.8561 1
O O8 4 0.1842 0.5945 0.7870 1
O O9 4 0.2353 0.1370 0.6909 1
O O10 4 0.2797 0.5836 0.5469 1
O O11 4 0.3223 0.0477 0.4516 1
O O12 4 0.3695 0.5475 0.3780 1
O O13 4 0.4415 0.0839 0.2962 1
] | 2.022 | 0.001 | 0.4576 | 0.0024 |
MP | S3(NO7)2 | data_[S12N8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.8241]
_cell_length_b [7.3690]
_cell_length_c [7.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [S3(NO7)2]
_chemical_formula_sum '[S12 N8 O56]'
_cell_volume [1108.9019]
_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
[
S S0 4 0.0000 0.2527 0.2505 1
S S1 4 0.1459 0.3178 0.2685 1
S S2 4 0.3541 0.1817 0.6218 1
N N3 4 0.1468 0.1588 0.7828 1
N N4 4 0.3532 0.3404 0.1432 1
O O5 4 0.0010 0.1868 0.4249 1
O O6 4 0.0609 0.3958 0.2541 1
O O7 4 0.0890 0.1838 0.7585 1
O O8 4 0.1469 0.2295 0.1016 1
O O9 4 0.1560 0.1923 0.4164 1
O O10 4 0.1803 0.4914 0.2937 1
O O11 4 0.2040 0.1269 0.8010 1
O O12 4 0.2957 0.3734 0.1135 1
O O13 4 0.3196 0.0081 0.6118 1
O O14 4 0.3438 0.3070 0.7601 1
O O15 4 0.3534 0.2703 0.4544 1
O O16 4 0.4109 0.3162 0.1649 1
O O17 4 0.4392 0.1043 0.6954 1
O O18 4 0.4994 0.3742 0.6102 1
] | 1.405 | 0.0 | 0.3803 | 0.0 |
MP | Er3ScS6 | data_[Er6Sc2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8640]
_cell_length_b [3.8576]
_cell_length_c [11.0668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er3ScS6]
_chemical_formula_sum '[Er6 Sc2 S12]'
_cell_volume [437.5692]
_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
[
Er Er0 2 0.1818 0.7500 0.0001 1
Er Er1 2 0.3360 0.2500 0.4165 1
Er Er2 2 0.4512 0.2500 0.8067 1
Sc Sc3 2 0.0624 0.2500 0.6658 1
S S4 2 0.0191 0.2500 0.8785 1
S S5 2 0.0969 0.2500 0.4392 1
S S6 2 0.2352 0.7500 0.7692 1
S S7 2 0.3092 0.7500 0.2500 1
S S8 2 0.3893 0.2500 0.0364 1
S S9 2 0.4182 0.7500 0.6001 1
] | 1.03 | 0.015 | 0.3203 | 0.021 |
MP | Li2MnF4 | data_[Li2Mn1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [4.4075]
_cell_length_b [4.4075]
_cell_length_c [5.0065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li2 Mn1 F4]'
_cell_volume [97.2589]
_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 0.0000 0.5000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
F F2 4 0.2366 0.2366 0.2794 1
] | 4.262 | 0.102 | 0.6334 | 0.0943 |
MP | Li2CuAg | data_[Li4Cu2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9815]
_cell_length_b [10.2712]
_cell_length_c [14.5053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2CuAg]
_chemical_formula_sum '[Li4 Cu2 Ag2]'
_cell_volume [1487.1285]
_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 0.2438 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 1.835 | 1.119 | 0.4363 | 0.4842 |
MP | In2As2Cl2O5 | data_[In4As4Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8438]
_cell_length_b [7.6332]
_cell_length_c [9.1707]
_cell_angle_alpha [108.4152]
_cell_angle_beta [104.7950]
_cell_angle_gamma [102.1777]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2As2Cl2O5]
_chemical_formula_sum '[In4 As4 Cl4 O10]'
_cell_volume [416.6729]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.1475 0.2241 0.6615 1
In In1 2 0.4011 0.6947 0.5238 1
As As2 2 0.1104 0.1545 0.2480 1
As As3 2 0.2979 0.7711 0.2026 1
Cl Cl4 2 0.2361 0.6103 0.7180 1
Cl Cl5 2 0.2462 0.2886 0.9552 1
O O6 2 0.0083 0.0936 0.3955 1
O O7 2 0.1623 0.7311 0.3427 1
O O8 2 0.3136 0.3792 0.3854 1
O O9 2 0.3392 0.0411 0.2685 1
O O10 2 0.4584 0.2124 0.6500 1
] | 3.151 | 0.0 | 0.5599 | 0.0 |
MP | K3UH5C5O12 | data_[K6U2H10C10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [P-1]
_cell_length_a [9.9386]
_cell_length_b [10.3936]
_cell_length_c [10.7798]
_cell_angle_alpha [68.5468]
_cell_angle_beta [86.3589]
_cell_angle_gamma [61.6203]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3UH5C5O12]
_chemical_formula_sum '[K6 U2 H10 C10 O24]'
_cell_volume [903.5070]
_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 0.1436 0.6523 0.5431 1
K K1 2 0.2300 0.8107 0.0734 1
K K2 2 0.4690 0.0575 0.1556 1
U U3 2 0.1723 0.4619 0.2423 1
H H4 2 0.0964 0.8472 0.7979 1
H H5 2 0.0967 0.9250 0.7720 1
H H6 2 0.1795 0.9771 0.4137 1
H H7 2 0.4029 0.6493 0.6350 1
H H8 2 0.4372 0.7022 0.3174 1
C C9 2 0.1428 0.2113 0.9412 1
C C10 2 0.2065 0.3139 0.8395 1
C C11 2 0.2682 0.1820 0.5464 1
C C12 2 0.4231 0.1792 0.5035 1
C C13 2 0.4670 0.4448 0.0442 1
O O14 2 0.0053 0.7197 0.0658 1
O O15 2 0.0981 0.4481 0.7561 1
O O16 2 0.1509 0.2885 0.4528 1
O O17 2 0.1699 0.5964 0.3184 1
O O18 2 0.1788 0.3330 0.1619 1
O O19 2 0.2348 0.0731 0.0172 1
O O20 2 0.2641 0.0932 0.6582 1
O O21 2 0.3471 0.2643 0.8416 1
O O22 2 0.3483 0.5131 0.0994 1
O O23 2 0.4064 0.2745 0.3804 1
O O24 2 0.4562 0.9043 0.4162 1
O O25 2 0.4695 0.6955 0.9437 1
] | 1.699 | 0.418 | 0.4198 | 0.2625 |
MP | Sm2Ti3(BiO6)2 | data_[Sm4Ti6Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8230]
_cell_length_b [3.8230]
_cell_length_c [33.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm2Ti3(BiO6)2]
_chemical_formula_sum '[Sm4 Ti6 Bi4 O24]'
_cell_volume [483.7703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.0658 1
Ti Ti1 4 0.0000 0.0000 0.3730 1
Ti Ti2 2 0.0000 0.0000 0.5000 1
Bi Bi3 4 0.0000 0.0000 0.2110 1
O O4 8 0.0000 0.5000 0.1135 1
O O5 4 0.0000 0.0000 0.3189 1
O O6 4 0.0000 0.0000 0.4414 1
O O7 4 0.0000 0.5000 0.0000 1
O O8 4 0.0000 0.5000 0.2500 1
] | 1.496 | 0.041 | 0.3931 | 0.0465 |
MP | Li6MnFeP2(CO7)2 | data_[Li6Mn1Fe1P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0446]
_cell_length_b [6.5015]
_cell_length_c [8.6044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6MnFeP2(CO7)2]
_chemical_formula_sum '[Li6 Mn1 Fe1 P2 C2 O14]'
_cell_volume [280.1568]
_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 0.2727 0.2290 0.7286 1
Li Li1 2 0.7262 0.2664 0.2714 1
Li Li2 1 0.1963 0.5000 0.1035 1
Li Li3 1 0.8052 0.0000 0.8946 1
Mn Mn4 1 0.7816 0.5000 0.6623 1
Fe Fe5 1 0.2120 0.0000 0.3321 1
P P6 1 0.2639 0.5000 0.4083 1
P P7 1 0.7383 0.0000 0.5905 1
C C8 1 0.3359 0.0000 0.0391 1
C C9 1 0.6625 0.5000 0.9636 1
O O10 2 0.1533 0.3129 0.3064 1
O O11 2 0.8484 0.1852 0.6941 1
O O12 1 0.0878 0.0000 0.0624 1
O O13 1 0.1744 0.5000 0.5728 1
O O14 1 0.4087 0.0000 0.8993 1
O O15 1 0.4256 0.0000 0.5712 1
O O16 1 0.4806 0.5000 0.8411 1
O O17 1 0.5152 0.0000 0.1631 1
O O18 1 0.5757 0.5000 0.4244 1
O O19 1 0.5918 0.5000 0.1041 1
O O20 1 0.8337 0.0000 0.4275 1
O O21 1 0.9099 0.5000 0.9396 1
] | 3.902 | 0.046 | 0.6117 | 0.0509 |
MP | Mn5SnO12 | data_[Mn10Sn2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1614]
_cell_length_b [8.9459]
_cell_length_c [10.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5SnO12]
_chemical_formula_sum '[Mn10 Sn2 O24]'
_cell_volume [487.6355]
_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
[
Mn Mn0 4 0.0000 0.1667 0.5000 1
Mn Mn1 4 0.0000 0.3333 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1665 0.3334 0.4116 1
O O5 8 0.1774 0.8227 0.0949 1
O O6 4 0.1456 0.5000 0.0949 1
O O7 4 0.1663 0.0000 0.4115 1
] | 1.467 | 0.084 | 0.3891 | 0.0813 |
MP | Li2Cr(CoO3)2 | data_[Li8Cr4Co8O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.1185]
_cell_length_b [8.5838]
_cell_length_c [10.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2Cr(CoO3)2]
_chemical_formula_sum '[Li8 Cr4 Co8 O24]'
_cell_volume [444.5965]
_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 0.1021 0.5000 0.5000 1
Li Li1 4 0.1076 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.2479 0.7500 1
Co Co3 4 0.0000 0.0916 0.2500 1
Co Co4 4 0.0000 0.4198 0.2500 1
O O5 8 0.1457 0.4253 0.8587 1
O O6 8 0.1590 0.2569 0.1545 1
O O7 8 0.1721 0.0717 0.8510 1
] | 0.723 | 0.102 | 0.2594 | 0.0943 |
MP | NdCoO3 | data_[Nd1Co1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8019]
_cell_length_b [3.8019]
_cell_length_c [3.8019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdCoO3]
_chemical_formula_sum '[Nd1 Co1 O3]'
_cell_volume [54.9563]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.791 | 0.078 | 0.2741 | 0.0768 |
MP | SrCrO3 | data_[Sr12Cr12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [13.6856]
_cell_length_b [9.6359]
_cell_length_c [5.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [SrCrO3]
_chemical_formula_sum '[Sr12 Cr12 O36]'
_cell_volume [729.4624]
_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
[
Sr Sr0 8 0.0930 0.3333 0.9994 1
Sr Sr1 4 0.2500 0.0001 0.0030 1
Cr Cr2 8 0.1551 0.1684 0.5075 1
Cr Cr3 4 0.0000 0.0000 0.0051 1
O O4 16 0.0811 0.0799 0.2389 1
O O5 8 0.0824 0.3305 0.4943 1
O O6 8 0.2500 0.2412 0.2713 1
O O7 4 0.2500 0.0141 0.4994 1
] | 0.721 | 0.058 | 0.259 | 0.061 |
MP | Li4V2CrTeO12 | data_[Li4V2Cr1Te1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0625]
_cell_length_b [5.3219]
_cell_length_c [7.3297]
_cell_angle_alpha [86.1082]
_cell_angle_beta [89.7200]
_cell_angle_gamma [89.9219]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V2CrTeO12]
_chemical_formula_sum '[Li4 V2 Cr1 Te1 O12]'
_cell_volume [197.0191]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0032 0.5685 0.7973 1
Li Li1 1 0.4917 0.0517 0.2646 1
Li Li2 1 0.5035 0.0793 0.8043 1
Li Li3 1 0.9985 0.5954 0.2780 1
V V4 1 0.0045 0.0117 0.5031 1
V V5 1 0.4978 0.5214 0.0015 1
Cr Cr6 1 0.9956 0.0224 0.0054 1
Te Te7 1 0.5008 0.5018 0.5003 1
O O8 1 0.1097 0.9822 0.2563 1
O O9 1 0.1794 0.6721 0.5577 1
O O10 1 0.2069 0.2924 0.9401 1
O O11 1 0.3016 0.7846 0.9406 1
O O12 1 0.3209 0.1741 0.5563 1
O O13 1 0.3753 0.4738 0.2487 1
O O14 1 0.6288 0.4760 0.7464 1
O O15 1 0.6893 0.1754 0.0474 1
O O16 1 0.6949 0.7966 0.4212 1
O O17 1 0.7984 0.6731 0.0449 1
O O18 1 0.8098 0.2991 0.4255 1
O O19 1 0.8892 0.9908 0.7316 1
] | 0.82 | 0.104 | 0.2801 | 0.0957 |
MP | Ba4Nb2O9 | data_[Ba4Nb2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0271]
_cell_length_b [6.0271]
_cell_length_c [8.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba4Nb2O9]
_chemical_formula_sum '[Ba4 Nb2 O9]'
_cell_volume [267.6505]
_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 2 0.3333 0.6667 0.7550 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ba Ba2 1 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.3333 0.6667 0.1640 1
O O4 6 0.1740 0.3479 0.2745 1
O O5 3 0.0000 0.5000 0.0000 1
] | 2.908 | 0.037 | 0.5409 | 0.0429 |
MP | Na2NdPCO7 | data_[Na4Nd2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
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 [5.2241]
_cell_length_b [7.1524]
_cell_length_c [9.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2NdPCO7]
_chemical_formula_sum '[Na4 Nd2 P2 C2 O14]'
_cell_volume [353.1154]
_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 0.2288 0.5065 0.2070 1
Nd Nd1 2 0.2406 0.7500 0.6225 1
P P2 2 0.2897 0.2500 0.5881 1
C C3 2 0.2682 0.7500 0.9253 1
O O4 4 0.1670 0.0726 0.6501 1
O O5 2 0.0441 0.7500 0.8597 1
O O6 2 0.2458 0.2500 0.4218 1
O O7 2 0.2971 0.7500 0.0579 1
O O8 2 0.4138 0.7500 0.3876 1
O O9 2 0.4680 0.7500 0.8402 1
] | 4.57 | 0.03 | 0.6507 | 0.0364 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [13.6812]
_cell_length_b [22.4225]
_cell_length_c [7.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [2158.0800]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.1127 0.1611 0.5585 1
Si Si1 8 0.1128 0.2579 0.8778 1
Si Si2 8 0.1143 0.0691 0.8902 1
Si Si3 8 0.2029 0.1653 0.1512 1
O O4 8 0.1280 0.1006 0.6833 1
O O5 8 0.1292 0.2161 0.0655 1
O O6 8 0.1387 0.2195 0.6871 1
O O7 8 0.1827 0.1015 0.0483 1
O O8 8 0.1836 0.3159 0.8866 1
O O9 8 0.1856 0.1590 0.3781 1
O O10 4 0.0000 0.0735 0.9571 1
O O11 4 0.0000 0.1651 0.4840 1
O O12 4 0.0000 0.2805 0.8744 1
O O13 4 0.1480 0.0000 0.8727 1
] | 5.744 | 0.022 | 0.708 | 0.0285 |
MP | HoSbMo2O9 | data_[Ho8Sb8Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0452]
_cell_length_b [14.2861]
_cell_length_c [10.8204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoSbMo2O9]
_chemical_formula_sum '[Ho8 Sb8 Mo16 O72]'
_cell_volume [1678.2763]
_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
[
Ho Ho0 4 0.0000 0.1257 0.2500 1
Ho Ho1 4 0.0000 0.3290 0.7500 1
Sb Sb2 8 0.1349 0.4829 0.5347 1
Mo Mo3 8 0.1530 0.1068 0.0259 1
Mo Mo4 8 0.2460 0.1882 0.6937 1
O O5 8 0.0181 0.4415 0.6021 1
O O6 8 0.0809 0.0143 0.8976 1
O O7 8 0.0837 0.2147 0.9320 1
O O8 8 0.1169 0.2621 0.2735 1
O O9 8 0.1317 0.0887 0.1750 1
O O10 8 0.1406 0.1632 0.5017 1
O O11 8 0.1762 0.2693 0.7512 1
O O12 8 0.1861 0.4085 0.9205 1
O O13 8 0.2138 0.4225 0.2013 1
] | 3.184 | 0.018 | 0.5624 | 0.0243 |
MP | LiI | data_[Li2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.5661]
_cell_length_b [4.5661]
_cell_length_c [7.4236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li2 I2]'
_cell_volume [134.0383]
_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 0.3333 0.6667 0.9995 1
I I1 2 0.3333 0.6667 0.3755 1
] | 4.382 | 0.0 | 0.6403 | 0.0 |
MP | Ca7Sn3S13 | data_[Ca28Sn12S52]
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 [Pnma]
_cell_length_a [11.5973]
_cell_length_b [22.1629]
_cell_length_c [8.7114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca7Sn3S13]
_chemical_formula_sum '[Ca28 Sn12 S52]'
_cell_volume [2239.0815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0302 0.1582 0.9141 1
Ca Ca1 8 0.1567 0.1572 0.3778 1
Ca Ca2 8 0.1859 0.5367 0.3840 1
Ca Ca3 4 0.1512 0.7500 0.5928 1
Sn Sn4 8 0.0490 0.5527 0.8042 1
Sn Sn5 4 0.2412 0.2500 0.6857 1
S S6 8 0.0721 0.0448 0.6907 1
S S7 8 0.0778 0.6245 0.6027 1
S S8 8 0.1518 0.0736 0.1366 1
S S9 8 0.1716 0.5790 0.0155 1
S S10 8 0.2287 0.6656 0.3467 1
S S11 4 0.0346 0.2500 0.6433 1
S S12 4 0.1162 0.2500 0.1733 1
S S13 4 0.1432 0.7500 0.9589 1
] | 2.102 | 0.154 | 0.4662 | 0.1286 |
MP | Bi2O3 | data_[Bi6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7686]
_cell_length_b [3.9273]
_cell_length_c [20.4663]
_cell_angle_alpha [90.9509]
_cell_angle_beta [94.1980]
_cell_angle_gamma [115.7042]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi6 O9]'
_cell_volume [271.8125]
_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
[
Bi Bi0 1 0.0060 0.4459 0.6731 1
Bi Bi1 1 0.0564 0.8176 0.3342 1
Bi Bi2 1 0.3785 0.0969 0.8357 1
Bi Bi3 1 0.4207 0.4417 0.4985 1
Bi Bi4 1 0.4434 0.6169 0.1593 1
Bi Bi5 1 0.9234 0.9421 0.0040 1
O O6 1 0.0302 0.8054 0.2198 1
O O7 1 0.0901 0.5116 0.7879 1
O O8 1 0.1344 0.8697 0.4503 1
O O9 1 0.2576 0.5776 0.9950 1
O O10 1 0.3507 0.1062 0.6829 1
O O11 1 0.3947 0.4692 0.3410 1
O O12 1 0.6657 0.1510 0.1081 1
O O13 1 0.8340 0.9083 0.8934 1
O O14 1 0.8893 0.2804 0.5586 1
] | 1.008 | 0.117 | 0.3163 | 0.1046 |
MP | Mg14CoNiO16 | data_[Mg14Co1Ni1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2362]
_cell_length_b [8.5174]
_cell_length_c [8.5222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14CoNiO16]
_chemical_formula_sum '[Mg14 Co1 Ni1 O16]'
_cell_volume [307.4932]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2498 0.2487 1
Mg Mg1 2 0.5000 0.0000 0.2504 1
Mg Mg2 2 0.5000 0.2502 0.5000 1
Mg Mg3 2 0.5000 0.2513 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2490 1
Mg Mg5 1 0.0000 0.0000 0.5000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Co Co7 1 0.0000 0.0000 0.0000 1
Ni Ni8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2496 0.2488 1
O O10 2 0.0000 0.0000 0.2529 1
O O11 2 0.0000 0.2503 0.5000 1
O O12 2 0.0000 0.2527 0.0000 1
O O13 2 0.0000 0.5000 0.2507 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.865 | 0.009 | 0.4398 | 0.014 |
MP | K6Be4C6O19 | data_[K36Be24C36O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.3892]
_cell_length_b [14.3892]
_cell_length_c [17.2546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K6Be4C6O19]
_chemical_formula_sum '[K36 Be24 C36 O114]'
_cell_volume [3093.9110]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0339 0.5746 0.1073 1
K K1 18 0.0482 0.6024 0.6257 1
Be Be2 18 0.0320 0.9111 0.2821 1
Be Be3 6 0.0000 0.0000 0.1530 1
C C4 18 0.0163 0.1890 0.8534 1
C C5 18 0.0505 0.8512 0.6390 1
O O6 18 0.0304 0.8301 0.2150 1
O O7 18 0.0352 0.2721 0.8917 1
O O8 18 0.0392 0.1907 0.3213 1
O O9 18 0.0442 0.1214 0.8809 1
O O10 18 0.0465 0.1669 0.6481 1
O O11 18 0.0572 0.5962 0.2600 1
O O12 6 0.0000 0.0000 0.2511 1
] | 4.808 | 0.0 | 0.6633 | 0.0 |
MP | Rb3H(SO4)2 | data_[Rb24H8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3983]
_cell_length_b [11.6957]
_cell_length_c [8.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3H(SO4)2]
_chemical_formula_sum '[Rb24 H8 S16 O64]'
_cell_volume [1897.3667]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0969 0.2389 0.5907 1
Rb Rb1 4 0.0000 0.2312 0.0000 1
Rb Rb2 4 0.1326 0.5000 0.8897 1
Rb Rb3 4 0.1437 0.0000 0.9294 1
Rb Rb4 4 0.2348 0.0000 0.4776 1
H H5 8 0.1446 0.3577 0.2854 1
S S6 8 0.2077 0.2641 0.1761 1
S S7 4 0.0429 0.0000 0.3089 1
S S8 4 0.0596 0.5000 0.3413 1
O O9 8 0.0025 0.1047 0.7159 1
O O10 8 0.0154 0.3950 0.2921 1
O O11 8 0.1491 0.2609 0.0101 1
O O12 8 0.1704 0.2818 0.3110 1
O O13 8 0.2451 0.1554 0.2258 1
O O14 8 0.2453 0.1371 0.8023 1
O O15 4 0.0783 0.0000 0.1854 1
O O16 4 0.0984 0.0000 0.4839 1
O O17 4 0.1042 0.5000 0.5244 1
O O18 4 0.1108 0.5000 0.2481 1
] | 4.313 | 0.011 | 0.6363 | 0.0164 |
MP | CaLa4Si3O13 | data_[Ca2La8Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.7357]
_cell_length_b [9.7357]
_cell_length_c [7.1865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [CaLa4Si3O13]
_chemical_formula_sum '[Ca2 La8 Si6 O26]'
_cell_volume [589.9051]
_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 0.3333 0.6667 0.9992 1
La La1 6 0.0107 0.2437 0.7505 1
La La2 2 0.3333 0.6667 0.5003 1
Si Si3 6 0.0300 0.4029 0.2487 1
O O4 6 0.0859 0.3386 0.0682 1
O O5 6 0.0890 0.3435 0.4325 1
O O6 6 0.1282 0.5976 0.2495 1
O O7 6 0.1631 0.6723 0.7506 1
O O8 2 0.0000 0.0000 0.2507 1
] | 4.484 | 0.0 | 0.646 | 0.0 |
MP | Y4TiSn3O14 | data_[Y12Ti3Sn9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3587]
_cell_length_b [7.3587]
_cell_length_c [18.1612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y4TiSn3O14]
_chemical_formula_sum '[Y12 Ti3 Sn9 O42]'
_cell_volume [851.6772]
_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
[
Y Y0 9 0.0000 0.5000 0.0000 1
Y Y1 3 -0.0000 -0.0000 0.5000 1
Ti Ti2 3 0.0000 0.0000 0.0000 1
Sn Sn3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0465 0.5232 0.8653 1
O O5 18 0.0634 0.5317 0.6122 1
O O6 6 0.0000 0.0000 0.3741 1
] | 2.844 | 0.008 | 0.5356 | 0.0128 |
MP | CrB4 | data_[Cr2B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.8530]
_cell_length_b [4.7494]
_cell_length_c [5.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CrB4]
_chemical_formula_sum '[Cr2 B8]'
_cell_volume [74.3673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
B B1 8 0.0000 0.1953 0.3422 1
] | 0.131 | 0.009 | 0.079 | 0.014 |
MP | MnP4O11 | data_[Mn4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [9.4834]
_cell_length_b [9.5120]
_cell_length_c [11.0228]
_cell_angle_alpha [108.9489]
_cell_angle_beta [108.6987]
_cell_angle_gamma [90.2515]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP4O11]
_chemical_formula_sum '[Mn4 P16 O44]'
_cell_volume [884.2500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2268 0.7665 0.4964 1
Mn Mn1 2 0.2538 0.2702 0.0201 1
P P2 2 0.0873 0.9432 0.7530 1
P P3 2 0.1013 0.7292 0.9106 1
P P4 2 0.1042 0.4100 0.7640 1
P P5 2 0.2333 0.0807 0.3911 1
P P6 2 0.2641 0.4143 0.5624 1
P P7 2 0.4130 0.6002 0.2793 1
P P8 2 0.4312 0.7497 0.0783 1
P P9 2 0.4396 0.0811 0.2348 1
O O10 2 0.0261 0.2635 0.0403 1
O O11 2 0.0470 0.6767 0.3041 1
O O12 2 0.0854 0.8367 0.6191 1
O O13 2 0.0889 0.0394 0.2578 1
O O14 2 0.0941 0.5888 0.7824 1
O O15 2 0.1364 0.8641 0.8693 1
O O16 2 0.1762 0.0933 0.8208 1
O O17 2 0.1912 0.3651 0.6531 1
O O18 2 0.1976 0.5287 0.5062 1
O O19 2 0.2082 0.4087 0.8971 1
O O20 2 0.2309 0.0114 0.4922 1
O O21 2 0.2521 0.7368 0.0331 1
O O22 2 0.2583 0.2601 0.4447 1
O O23 2 0.3003 0.4671 0.1953 1
O O24 2 0.3200 0.1181 0.1281 1
O O25 2 0.3637 0.0348 0.3334 1
O O26 2 0.3833 0.7297 0.3840 1
O O27 2 0.4194 0.8178 0.6793 1
O O28 2 0.4349 0.4638 0.6491 1
O O29 2 0.4757 0.6620 0.1808 1
O O30 2 0.4889 0.9183 0.1681 1
O O31 2 0.4945 0.6982 0.9677 1
] | 3.918 | 0.009 | 0.6127 | 0.014 |
MP | VCl5 | data_[V2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4134]
_cell_length_b [6.9336]
_cell_length_c [9.2560]
_cell_angle_alpha [110.1996]
_cell_angle_beta [91.1482]
_cell_angle_gamma [115.8657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCl5]
_chemical_formula_sum '[V2 Cl10]'
_cell_volume [340.4120]
_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
[
V V0 2 0.3951 0.2810 0.2800 1
Cl Cl1 2 0.0768 0.9470 0.1787 1
Cl Cl2 2 0.2106 0.4783 0.2551 1
Cl Cl3 2 0.2775 0.3303 0.5407 1
Cl Cl4 2 0.3935 0.8657 0.6510 1
Cl Cl5 2 0.4330 0.6818 0.9158 1
] | 1.04 | 0.0 | 0.3221 | 0.0 |
MP | CsHo2Ag3Te5 | data_[Cs4Ho8Ag12Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6711]
_cell_length_b [16.4071]
_cell_length_c [18.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsHo2Ag3Te5]
_chemical_formula_sum '[Cs4 Ho8 Ag12 Te20]'
_cell_volume [1428.3981]
_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 0.4420 0.7500 1
Ho Ho1 8 0.0000 0.3070 0.0945 1
Ag Ag2 8 0.0000 0.0819 0.0370 1
Ag Ag3 4 0.0000 0.1586 0.7500 1
Te Te4 8 0.0000 0.0682 0.6172 1
Te Te5 8 0.0000 0.3187 0.5695 1
Te Te6 4 0.0000 0.2450 0.2500 1
] | 1.176 | 0.0 | 0.3452 | 0.0 |
MP | Mg2SnO4 | data_[Mg8Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1230]
_cell_length_b [6.3001]
_cell_length_c [8.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg2SnO4]
_chemical_formula_sum '[Mg8 Sn4 O16]'
_cell_volume [335.4043]
_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 0.0000 0.2500 0.1376 1
Mg Mg1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0184 0.7363 1
O O4 8 0.2344 0.2500 0.5037 1
] | 2.715 | 0.0 | 0.5247 | 0.0 |
MP | CsMgGaF6 | data_[Cs4Mg4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3376]
_cell_length_b [7.3839]
_cell_length_c [10.4194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsMgGaF6]
_chemical_formula_sum '[Cs4 Mg4 Ga4 F24]'
_cell_volume [564.5208]
_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 0.2500 0.3786 1
Mg Mg1 4 0.2500 0.2500 0.7500 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 16 0.1861 0.0533 0.8790 1
F F4 4 0.0000 0.2500 0.0661 1
F F5 4 0.0000 0.2500 0.6817 1
] | 5.642 | 0.0 | 0.7035 | 0.0 |
MP | Li3V(BO2)5 | data_[Li6V2B10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9606]
_cell_length_b [7.1966]
_cell_length_c [9.4007]
_cell_angle_alpha [81.3878]
_cell_angle_beta [69.7671]
_cell_angle_gamma [61.9581]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V(BO2)5]
_chemical_formula_sum '[Li6 V2 B10 O20]'
_cell_volume [389.9301]
_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 0.0232 0.1850 0.4617 1
Li Li1 2 0.1891 0.9950 0.8400 1
Li Li2 2 0.2291 0.5042 0.2434 1
V V3 2 0.2242 0.5063 0.8756 1
B B4 2 0.2233 0.1648 0.1318 1
B B5 2 0.2568 0.2816 0.6005 1
B B6 2 0.2996 0.8087 0.0740 1
B B7 2 0.3646 0.7521 0.5671 1
B B8 2 0.4067 0.8619 0.2926 1
O O9 2 0.0500 0.3021 0.6189 1
O O10 2 0.1421 0.3714 0.0997 1
O O11 2 0.2227 0.7408 0.7030 1
O O12 2 0.2341 0.0236 0.0384 1
O O13 2 0.2504 0.7053 0.9992 1
O O14 2 0.2718 0.8452 0.4486 1
O O15 2 0.3028 0.0863 0.2548 1
O O16 2 0.3461 0.2164 0.7250 1
O O17 2 0.3998 0.3164 0.4612 1
O O18 2 0.4030 0.7239 0.1883 1
] | 2.75 | 0.069 | 0.5277 | 0.0698 |
MP | Rb3(MoO3)10 | data_[Rb6Mo20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1071]
_cell_length_b [7.7047]
_cell_length_c [10.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3(MoO3)10]
_chemical_formula_sum '[Rb6 Mo20 O60]'
_cell_volume [1326.2804]
_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 0.1836 0.0000 0.7178 1
Rb Rb1 2 0.0000 0.5000 0.5000 1
Mo Mo2 8 0.0779 0.2562 0.9596 1
Mo Mo3 8 0.1397 0.2496 0.3430 1
Mo Mo4 4 0.2230 0.0000 0.1724 1
O O5 8 0.0399 0.2451 0.1453 1
O O6 8 0.0907 0.2200 0.4436 1
O O7 8 0.0983 0.2597 0.8148 1
O O8 8 0.1839 0.2418 0.1615 1
O O9 4 0.0782 0.5000 0.9899 1
O O10 4 0.0882 0.0000 0.9919 1
O O11 4 0.1423 0.5000 0.3286 1
O O12 4 0.1556 0.0000 0.3114 1
O O13 4 0.1850 0.5000 0.6649 1
O O14 4 0.2480 0.0000 0.0320 1
O O15 4 0.2500 0.2500 0.5000 1
] | 0.029 | 0.022 | 0.0246 | 0.0285 |
MP | Ni(O2F)2 | data_[Ni4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.4325]
_cell_length_b [5.3724]
_cell_length_c [6.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ni(O2F)2]
_chemical_formula_sum '[Ni4 O16 F8]'
_cell_volume [388.7660]
_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
[
Ni Ni0 4 0.1246 0.3014 0.2025 1
O O1 4 0.0606 0.6107 0.6334 1
O O2 4 0.1088 0.5920 0.4594 1
O O3 4 0.1501 0.0733 0.9201 1
O O4 4 0.1848 0.1852 0.7612 1
F F5 4 0.0881 0.0472 0.3787 1
F F6 4 0.1657 0.5612 0.0318 1
] | 0.678 | 0.376 | 0.2493 | 0.2442 |
MP | ThV4O12 | data_[Th8V32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [8.7570]
_cell_length_b [8.7570]
_cell_length_c [29.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [ThV4O12]
_chemical_formula_sum '[Th8 V32 O96]'
_cell_volume [2271.6606]
_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
[
Th Th0 8 0.0000 0.0000 0.2500 1
V V1 32 0.1406 0.1442 0.9251 1
O O2 32 0.0652 0.1963 0.1953 1
O O3 32 0.0668 0.2391 0.7849 1
O O4 16 0.0000 0.0000 0.0871 1
O O5 16 0.1835 0.2500 0.8750 1
] | 2.69 | 0.0 | 0.5226 | 0.0 |
MP | ScAlCO | data_[Sc2Al2C2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2632]
_cell_length_b [3.2632]
_cell_length_c [10.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ScAlCO]
_chemical_formula_sum '[Sc2 Al2 C2 O2]'
_cell_volume [94.3982]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3333 0.6667 0.3041 1
Al Al1 2 0.0000 0.0000 0.0200 1
C C2 2 0.3333 0.6667 0.9419 1
O O3 2 0.0000 0.0000 0.1973 1
] | 1.217 | 0.0 | 0.3518 | 0.0 |
MP | MgFe2BO5 | data_[Mg4Fe8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4555]
_cell_length_b [12.4786]
_cell_length_c [3.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MgFe2BO5]
_chemical_formula_sum '[Mg4 Fe8 B4 O20]'
_cell_volume [363.8978]
_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 0.0002 0.7226 0.0000 1
Fe Fe1 4 0.2433 0.1131 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
B B4 4 0.2316 0.8588 0.5000 1
O O5 4 0.1108 0.1421 0.0000 1
O O6 4 0.1160 0.5824 0.0000 1
O O7 4 0.1219 0.3537 0.5000 1
O O8 4 0.1517 0.7645 0.5000 1
O O9 4 0.1606 0.9566 0.5000 1
] | 1.468 | 0.008 | 0.3892 | 0.0128 |
MP | RbMgAlF6 | data_[Rb4Mg4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1107]
_cell_length_b [7.2210]
_cell_length_c [10.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbMgAlF6]
_chemical_formula_sum '[Rb4 Mg4 Al4 F24]'
_cell_volume [519.0059]
_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 0.0000 0.2500 0.1309 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.2500 0.2500 0.7500 1
F F3 16 0.2052 0.0716 0.6282 1
F F4 4 0.0000 0.2500 0.4189 1
F F5 4 0.0000 0.2500 0.8027 1
] | 6.69 | 0.0 | 0.7467 | 0.0 |
MP | PH9C(NO)4 | data_[P2H18C2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9061]
_cell_length_b [7.2491]
_cell_length_c [7.4652]
_cell_angle_alpha [86.8774]
_cell_angle_beta [81.0525]
_cell_angle_gamma [78.6970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH9C(NO)4]
_chemical_formula_sum '[P2 H18 C2 N8 O8]'
_cell_volume [361.9118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.3021 0.7583 0.9919 1
H H1 2 0.0567 0.2245 0.7338 1
H H2 2 0.0795 0.2462 0.1822 1
H H3 2 0.2301 0.6893 0.6240 1
H H4 2 0.2339 0.7072 0.3861 1
H H5 2 0.3002 0.2152 0.2806 1
H H6 2 0.3924 0.2959 0.6486 1
H H7 2 0.3927 0.0701 0.6483 1
H H8 2 0.4556 0.4966 0.8428 1
H H9 1 0.0000 0.0000 0.0000 1
H H10 1 0.5000 0.0000 0.0000 1
C C11 2 0.0430 0.2502 0.4597 1
N N12 2 0.1371 0.2336 0.6064 1
N N13 2 0.1484 0.2460 0.2935 1
N N14 2 0.1561 0.7289 0.5154 1
N N15 2 0.3466 0.1956 0.5830 1
O O16 2 0.0724 0.8359 0.0222 1
O O17 2 0.3309 0.6043 0.8406 1
O O18 2 0.3731 0.6646 0.1647 1
O O19 2 0.4189 0.9129 0.9100 1
] | 5.022 | 0.071 | 0.6742 | 0.0714 |
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