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 | Ba3V4(PO4)6 | data_[Ba6V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P2_1]
_cell_length_a [10.0507]
_cell_length_b [10.0824]
_cell_length_c [10.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba3V4(PO4)6]
_chemical_formula_sum '[Ba6 V8 P12 O48]'
_cell_volume [1021.1815]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0643 0.0644 0.1963 1
Ba Ba1 2 0.2965 0.3008 0.9484 1
Ba Ba2 2 0.4266 0.9244 0.6655 1
V V3 2 0.0855 0.9146 0.8349 1
V V4 2 0.1454 0.3545 0.5974 1
V V5 2 0.3504 0.6495 0.1071 1
V V6 2 0.4129 0.0867 0.3353 1
P P7 2 0.0388 0.7280 0.1214 1
P P8 2 0.1264 0.0404 0.5224 1
P P9 2 0.2288 0.3725 0.2886 1
P P10 2 0.2728 0.6255 0.7898 1
P P11 2 0.3735 0.9630 0.0214 1
P P12 2 0.4606 0.2719 0.6250 1
O O13 2 0.0012 0.5824 0.0936 1
O O14 2 0.0098 0.8056 0.9897 1
O O15 2 0.0208 0.9562 0.4494 1
O O16 2 0.0547 0.2968 0.7777 1
O O17 2 0.0827 0.3447 0.2496 1
O O18 2 0.0832 0.1868 0.5139 1
O O19 2 0.1549 0.9961 0.6669 1
O O20 2 0.1857 0.7442 0.1627 1
O O21 2 0.1946 0.7557 0.7743 1
O O22 2 0.2013 0.5171 0.7094 1
O O23 2 0.2416 0.9868 0.9434 1
O O24 2 0.2454 0.4160 0.4332 1
O O25 2 0.2585 0.0183 0.4448 1
O O26 2 0.2699 0.5751 0.9369 1
O O27 2 0.2994 0.4701 0.1930 1
O O28 2 0.3033 0.2382 0.2594 1
O O29 2 0.3141 0.2668 0.6755 1
O O30 2 0.3445 0.0001 0.1662 1
O O31 2 0.4172 0.6532 0.7465 1
O O32 2 0.4265 0.8189 0.0106 1
O O33 2 0.4566 0.6994 0.2682 1
O O34 2 0.4746 0.0573 0.9541 1
O O35 2 0.4779 0.1960 0.4934 1
O O36 2 0.4972 0.9166 0.4011 1
] | 2.038 | 0.0 | 0.4593 | 0.0 |
MP | LiAs(HO2)2 | data_[Li4As4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pna2_1]
_cell_length_a [6.5903]
_cell_length_b [7.8456]
_cell_length_c [7.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAs(HO2)2]
_chemical_formula_sum '[Li4 As4 H8 O16]'
_cell_volume [380.7153]
_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 0.0189 0.2884 0.0068 1
As As1 4 0.1965 0.9193 0.8336 1
H H2 4 0.0099 0.6288 0.9509 1
H H3 4 0.0188 0.1354 0.6779 1
O O4 4 0.0626 0.4835 0.4130 1
O O5 4 0.0743 0.8088 0.9992 1
O O6 4 0.0815 0.1197 0.8064 1
O O7 4 0.2178 0.8120 0.6363 1
] | 4.209 | 0.003 | 0.6303 | 0.0058 |
MP | Ba4As2O | data_[Ba8As4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2275]
_cell_length_b [5.2275]
_cell_length_c [17.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba4As2O]
_chemical_formula_sum '[Ba8 As4 O2]'
_cell_volume [476.6798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3241 1
Ba Ba1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.0000 0.1357 1
O O3 2 0.0000 0.0000 0.5000 1
] | 0.669 | 0.0 | 0.2472 | 0.0 |
MP | LiSn2(PO4)3 | data_[Li4Sn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.8801]
_cell_length_b [12.3485]
_cell_length_c [8.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [LiSn2(PO4)3]
_chemical_formula_sum '[Li4 Sn8 P12 O48]'
_cell_volume [960.2540]
_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 0.0310 0.3225 0.0384 1
Sn Sn1 4 0.2092 0.1126 0.9995 1
Sn Sn2 4 0.2148 0.3819 0.5006 1
P P3 4 0.1415 0.6474 0.3569 1
P P4 4 0.1436 0.8495 0.8533 1
P P5 2 0.0000 0.0000 0.2920 1
P P6 2 0.0000 0.5000 0.7901 1
O O7 4 0.0148 0.1858 0.9125 1
O O8 4 0.0222 0.3232 0.3996 1
O O9 4 0.0852 0.5789 0.9003 1
O O10 4 0.0929 0.9235 0.3912 1
O O11 4 0.1017 0.0741 0.1930 1
O O12 4 0.1054 0.4283 0.6979 1
O O13 4 0.1445 0.6553 0.1760 1
O O14 4 0.1466 0.8407 0.6802 1
O O15 4 0.1830 0.9639 0.9077 1
O O16 4 0.1841 0.5324 0.4046 1
O O17 4 0.2356 0.2735 0.0730 1
O O18 4 0.2421 0.2269 0.5788 1
] | 2.924 | 0.016 | 0.5422 | 0.0221 |
MP | MnP6(WO8)3 | data_[Mn3P18W9O72]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8249]
_cell_length_b [8.8249]
_cell_length_c [22.1990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnP6(WO8)3]
_chemical_formula_sum '[Mn3 P18 W9 O72]'
_cell_volume [1497.2235]
_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
[
Mn Mn0 3 0.0000 0.0000 0.8606 1
P P1 9 0.0011 0.2870 0.7509 1
P P2 9 0.0041 0.7161 0.2502 1
W W3 3 0.0000 0.0000 0.1432 1
W W4 3 0.0000 0.0000 0.3572 1
W W5 3 0.0000 0.0000 0.6434 1
O O6 9 0.0118 0.1889 0.4039 1
O O7 9 0.0265 0.2036 0.6925 1
O O8 9 0.0330 0.8305 0.1929 1
O O9 9 0.0366 0.8258 0.9162 1
O O10 9 0.1570 0.4461 0.4724 1
O O11 9 0.1593 0.6692 0.9725 1
O O12 9 0.1664 0.4718 0.7562 1
O O13 9 0.1737 0.7052 0.2574 1
] | 1.13 | 0.0 | 0.3376 | 0.0 |
MP | Lu2Si9B36C | data_[Lu4Si18B72C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4677]
_cell_length_b [10.1046]
_cell_length_c [7.9887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Lu2Si9B36C]
_chemical_formula_sum '[Lu4 Si18 B72 C2]'
_cell_volume [970.0552]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.2503 0.2502 0.4994 1
Si Si1 4 0.0399 0.3058 0.2552 1
Si Si2 4 0.4608 0.1948 0.7450 1
Si Si3 2 0.0447 0.0000 0.9572 1
Si Si4 2 0.0704 0.5000 0.4280 1
Si Si5 2 0.2371 0.5000 0.6595 1
Si Si6 2 0.2626 0.0000 0.3390 1
Si Si7 2 0.4284 0.0000 0.5729 1
B B8 4 0.0333 0.1433 0.4108 1
B B9 4 0.1081 0.0901 0.6259 1
B B10 4 0.1200 0.2998 0.8933 1
B B11 4 0.1511 0.1452 0.9941 1
B B12 4 0.1597 0.2859 0.1259 1
B B13 4 0.1968 0.1779 0.8026 1
B B14 4 0.2118 0.4161 0.0223 1
B B15 4 0.2397 0.3478 0.8279 1
B B16 4 0.2640 0.1568 0.1767 1
B B17 4 0.2877 0.0863 0.9808 1
B B18 4 0.3030 0.3248 0.2009 1
B B19 4 0.3426 0.2201 0.8778 1
B B20 4 0.3525 0.3706 0.0178 1
B B21 4 0.3818 0.2066 0.1077 1
B B22 4 0.3888 0.4096 0.3719 1
B B23 4 0.4640 0.3551 0.5812 1
B B24 2 0.0055 0.0000 0.7050 1
B B25 2 0.1220 0.0000 0.4364 1
B B26 2 0.3741 0.5000 0.5551 1
B B27 2 0.4822 0.5000 0.2751 1
C C28 2 0.4322 0.5000 0.0664 1
] | 1.225 | 0.0 | 0.3531 | 0.0 |
MP | Li3BiO4 | data_[Li12Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.8684]
_cell_length_b [8.8684]
_cell_length_c [4.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li3BiO4]
_chemical_formula_sum '[Li12 Bi4 O16]'
_cell_volume [338.8621]
_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 0.1054 0.3876 0.5000 1
Li Li1 4 0.1301 0.8699 0.5000 1
Bi Bi2 4 0.1338 0.1338 0.0000 1
O O3 8 0.1210 0.3674 0.0000 1
O O4 4 0.1126 0.8874 0.0000 1
O O5 4 0.1245 0.1245 0.5000 1
] | 1.224 | 0.0 | 0.3529 | 0.0 |
MP | Mn3Fe2(GeO4)3 | data_[Mn24Fe16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2459]
_cell_length_b [12.2459]
_cell_length_c [12.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mn3Fe2(GeO4)3]
_chemical_formula_sum '[Mn24 Fe16 Ge24 O96]'
_cell_volume [1836.4223]
_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
[
Mn Mn0 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0305 0.0546 0.6538 1
] | 2.081 | 0.03 | 0.464 | 0.0364 |
MP | SbSO4F3 | data_[Sb4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4626]
_cell_length_b [9.1994]
_cell_length_c [12.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbSO4F3]
_chemical_formula_sum '[Sb4 S4 O16 F12]'
_cell_volume [640.9031]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0897 0.9888 0.5053 1
S S1 4 0.0472 0.2087 0.1603 1
O O2 4 0.0858 0.8471 0.3887 1
O O3 4 0.1241 0.1292 0.0535 1
O O4 4 0.1511 0.6291 0.2934 1
O O5 4 0.2409 0.7513 0.7185 1
F F6 4 0.0474 0.0716 0.6392 1
F F7 4 0.2179 0.8724 0.9379 1
F F8 4 0.2278 0.5512 0.0332 1
] | 1.891 | 0.058 | 0.4428 | 0.061 |
MP | Mn7Cr12O48 | data_[Mn7Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9961]
_cell_length_b [10.2886]
_cell_length_c [17.4012]
_cell_angle_alpha [89.9146]
_cell_angle_beta [89.8885]
_cell_angle_gamma [89.7429]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn7Cr12O48]
_chemical_formula_sum '[Mn7 Cr12 O48]'
_cell_volume [894.4679]
_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
[
Mn Mn0 1 0.2327 0.4371 0.4716 1
Mn Mn1 1 0.2358 0.0623 0.4714 1
Mn Mn2 1 0.2359 0.5637 0.9814 1
Mn Mn3 1 0.4003 0.2495 0.7536 1
Mn Mn4 1 0.5915 0.7474 0.2494 1
Mn Mn5 1 0.7622 0.0608 0.0248 1
Mn Mn6 1 0.8272 0.7530 0.7079 1
Cr Cr7 1 0.2286 0.2425 0.9501 1
Cr Cr8 1 0.2350 0.5261 0.6546 1
Cr Cr9 1 0.2359 0.9727 0.6539 1
Cr Cr10 1 0.2892 0.4810 0.1573 1
Cr Cr11 1 0.2905 0.0225 0.1513 1
Cr Cr12 1 0.2908 0.7513 0.4373 1
Cr Cr13 1 0.7007 0.5250 0.8474 1
Cr Cr14 1 0.7071 0.9785 0.8446 1
Cr Cr15 1 0.7177 0.2486 0.5502 1
Cr Cr16 1 0.7705 0.0258 0.3465 1
Cr Cr17 1 0.7713 0.7504 0.0593 1
Cr Cr18 1 0.7716 0.4747 0.3459 1
O O19 1 0.0453 0.7350 0.0042 1
O O20 1 0.0628 0.1019 0.3779 1
O O21 1 0.0645 0.3988 0.3775 1
O O22 1 0.0696 0.9913 0.0778 1
O O23 1 0.0913 0.5136 0.0758 1
O O24 1 0.0962 0.8851 0.4597 1
O O25 1 0.0968 0.6221 0.4584 1
O O26 1 0.0976 0.3931 0.2097 1
O O27 1 0.1417 0.1179 0.2093 1
O O28 1 0.1613 0.2427 0.8574 1
O O29 1 0.1833 0.1121 0.7030 1
O O30 1 0.1835 0.3869 0.7048 1
O O31 1 0.3692 0.6236 0.2066 1
O O32 1 0.3746 0.7526 0.3423 1
O O33 1 0.3769 0.8846 0.1980 1
O O34 1 0.3787 0.3810 0.9715 1
O O35 1 0.3845 0.4889 0.5708 1
O O36 1 0.3878 0.0097 0.5703 1
O O37 1 0.4242 0.2469 0.4923 1
O O38 1 0.4282 0.6007 0.8826 1
O O39 1 0.4379 0.6201 0.7013 1
O O40 1 0.4401 0.8777 0.7005 1
O O41 1 0.4449 0.9015 0.8690 1
O O42 1 0.4496 0.1228 0.9676 1
O O43 1 0.5434 0.7491 0.4937 1
O O44 1 0.5469 0.3976 0.1316 1
O O45 1 0.5630 0.0020 0.4225 1
O O46 1 0.5646 0.6328 0.0380 1
O O47 1 0.5670 0.1047 0.1169 1
O O48 1 0.5712 0.4988 0.4220 1
O O49 1 0.6058 0.8886 0.0338 1
O O50 1 0.6176 0.3762 0.2922 1
O O51 1 0.6210 0.3876 0.8006 1
O O52 1 0.6237 0.1248 0.2907 1
O O53 1 0.6306 0.1180 0.7962 1
O O54 1 0.6421 0.2494 0.6414 1
O O55 1 0.8130 0.8837 0.2993 1
O O56 1 0.8131 0.6203 0.2988 1
O O57 1 0.8206 0.7496 0.1560 1
O O58 1 0.8711 0.6273 0.7902 1
O O59 1 0.8963 0.8818 0.7872 1
O O60 1 0.8969 0.0095 0.9241 1
O O61 1 0.9026 0.3779 0.5307 1
O O62 1 0.9088 0.4925 0.9178 1
O O63 1 0.9098 0.1193 0.5304 1
O O64 1 0.9490 0.6110 0.6393 1
O O65 1 0.9507 0.2236 0.0069 1
O O66 1 0.9509 0.8886 0.6368 1
] | 0.19 | 0.084 | 0.1042 | 0.0813 |
MP | Ba5Er2ZrAl2O13 | data_[Ba10Er4Zr2Al4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0173]
_cell_length_b [6.0173]
_cell_length_c [25.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Er2ZrAl2O13]
_chemical_formula_sum '[Ba10 Er4 Zr2 Al4 O26]'
_cell_volume [789.2864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1373 1
Ba Ba1 4 0.3333 0.6667 0.4586 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Er Er3 4 0.3333 0.6667 0.6039 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
Al Al5 4 0.3333 0.6667 0.3191 1
O O6 12 0.0103 0.5052 0.1581 1
O O7 12 0.1632 0.3264 0.5504 1
O O8 2 0.3333 0.6667 0.2500 1
] | 2.587 | 0.0 | 0.5135 | 0.0 |
MP | Li3CrH12(CO3)6 | data_[Li6Cr2H24C12O36]
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
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 [8.1227]
_cell_length_b [9.4275]
_cell_length_c [12.0256]
_cell_angle_alpha [92.0157]
_cell_angle_beta [104.5117]
_cell_angle_gamma [109.4438]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CrH12(CO3)6]
_chemical_formula_sum '[Li6 Cr2 H24 C12 O36]'
_cell_volume [833.5341]
_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 0.0150 0.9304 0.8881 1
Li Li1 2 0.0371 0.1042 0.4039 1
Li Li2 2 0.4298 0.2097 0.0739 1
Cr Cr3 2 0.2982 0.6674 0.2877 1
H H4 2 0.0456 0.3440 0.5050 1
H H5 2 0.1310 0.7839 0.4907 1
H H6 2 0.1633 0.5728 0.6119 1
H H7 2 0.2339 0.4011 0.7407 1
H H8 2 0.2773 0.1720 0.8666 1
H H9 2 0.2921 0.8224 0.7862 1
H H10 2 0.2986 0.6650 0.0149 1
H H11 2 0.2995 0.5439 0.9187 1
H H12 2 0.3046 0.5389 0.5582 1
H H13 2 0.3495 0.0370 0.8820 1
H H14 2 0.4035 0.4049 0.8334 1
H H15 2 0.4634 0.8777 0.7385 1
C C16 2 0.0715 0.3641 0.2244 1
C C17 2 0.1302 0.8834 0.2624 1
C C18 2 0.1347 0.8336 0.1389 1
C C19 2 0.2470 0.3774 0.1894 1
C C20 2 0.3422 0.1583 0.5982 1
C C21 2 0.4093 0.2702 0.5136 1
O O22 2 0.0552 0.7612 0.7970 1
O O23 2 0.0633 0.7382 0.5455 1
O O24 2 0.0653 0.9830 0.2739 1
O O25 2 0.0715 0.4878 0.2731 1
O O26 2 0.0809 0.9004 0.0587 1
O O27 2 0.1821 0.0688 0.5678 1
O O28 2 0.1972 0.7251 0.1315 1
O O29 2 0.1976 0.8160 0.3442 1
O O30 2 0.2205 0.4968 0.6055 1
O O31 2 0.2572 0.2635 0.1403 1
O O32 2 0.2706 0.3700 0.8182 1
O O33 2 0.2882 0.0929 0.9168 1
O O34 2 0.3016 0.2695 0.4203 1
O O35 2 0.3699 0.5115 0.2135 1
O O36 2 0.3713 0.6419 0.9678 1
O O37 2 0.4202 0.6433 0.4502 1
O O38 2 0.4251 0.8795 0.8088 1
O O39 2 0.4616 0.1675 0.6944 1
] | 3.368 | 0.044 | 0.5759 | 0.0492 |
MP | Ba(HO)2 | data_[Ba8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8694]
_cell_length_b [8.1412]
_cell_length_c [9.4923]
_cell_angle_alpha [90.2679]
_cell_angle_beta [98.0661]
_cell_angle_gamma [91.0610]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba(HO)2]
_chemical_formula_sum '[Ba8 H16 O16]'
_cell_volume [525.5031]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2167 0.5535 0.1709 1
Ba Ba1 1 0.2416 0.6441 0.6002 1
Ba Ba2 1 0.2434 0.1471 0.9030 1
Ba Ba3 1 0.2794 0.0383 0.3219 1
Ba Ba4 1 0.7099 0.9246 0.6537 1
Ba Ba5 1 0.7365 0.8618 0.0978 1
Ba Ba6 1 0.7429 0.3511 0.4058 1
Ba Ba7 1 0.7892 0.4458 0.8156 1
H H8 1 0.0484 0.1472 0.6265 1
H H9 1 0.0922 0.3151 0.3141 1
H H10 1 0.1411 0.6152 0.8798 1
H H11 1 0.2279 0.8447 0.0230 1
H H12 1 0.3665 0.1061 0.6216 1
H H13 1 0.3768 0.3260 0.5463 1
H H14 1 0.4617 0.6512 0.8751 1
H H15 1 0.5431 0.7613 0.3570 1
H H16 1 0.5500 0.2195 0.1288 1
H H17 1 0.6566 0.1553 0.8245 1
H H18 1 0.6934 0.4543 0.1147 1
H H19 1 0.7221 0.6455 0.5102 1
H H20 1 0.8136 0.9527 0.3741 1
H H21 1 0.8798 0.7660 0.8746 1
H H22 1 0.8877 0.1820 0.0646 1
H H23 1 0.9522 0.7127 0.3763 1
O O24 1 0.0131 0.8117 0.8833 1
O O25 1 0.0134 0.1611 0.1246 1
O O26 1 0.0301 0.7913 0.3289 1
O O27 1 0.1427 0.3714 0.4040 1
O O28 1 0.1915 0.5012 0.8759 1
O O29 1 0.3110 0.9924 0.6165 1
O O30 1 0.3466 0.8691 0.0919 1
O O31 1 0.4615 0.2892 0.1733 1
O O32 1 0.4983 0.3150 0.6143 1
O O33 1 0.4993 0.6606 0.4001 1
O O34 1 0.5618 0.7041 0.8247 1
O O35 1 0.6467 0.1293 0.9230 1
O O36 1 0.6845 0.0050 0.3696 1
O O37 1 0.8053 0.5311 0.1149 1
O O38 1 0.8498 0.6300 0.5752 1
O O39 1 0.9428 0.1926 0.6742 1
] | 4.193 | 0.048 | 0.6294 | 0.0526 |
MP | KNb(PO4)2 | data_[K4Nb4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2587]
_cell_length_b [12.0064]
_cell_length_c [13.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNb(PO4)2]
_chemical_formula_sum '[K4 Nb4 P8 O32]'
_cell_volume [761.5261]
_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 0.3153 0.6341 0.0525 1
Nb Nb1 4 0.0884 0.6227 0.3310 1
P P2 4 0.3846 0.5638 0.6345 1
P P3 4 0.3951 0.1891 0.6520 1
O O4 4 0.0178 0.1408 0.3129 1
O O5 4 0.1189 0.2440 0.6389 1
O O6 4 0.2242 0.0194 0.1769 1
O O7 4 0.2288 0.6094 0.5207 1
O O8 4 0.3329 0.0135 0.8476 1
O O9 4 0.3644 0.0833 0.5887 1
O O10 4 0.4254 0.7230 0.3759 1
O O11 4 0.4446 0.6718 0.7145 1
] | 3.171 | 0.007 | 0.5614 | 0.0115 |
MP | NdTaO4 | data_[Nd4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7087]
_cell_length_b [5.5176]
_cell_length_c [7.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdTaO4]
_chemical_formula_sum '[Nd4 Ta4 O16]'
_cell_volume [325.5633]
_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 0.3494 0.2208 0.1030 1
Ta Ta1 4 0.1650 0.7323 0.3075 1
O O2 4 0.0582 0.0906 0.7019 1
O O3 4 0.1681 0.6485 0.5566 1
O O4 4 0.3288 0.5057 0.8716 1
O O5 4 0.3837 0.5153 0.3292 1
] | 3.612 | 0.015 | 0.5928 | 0.021 |
MP | InSb3F18 | data_[In2Sb6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.0438]
_cell_length_b [9.0438]
_cell_length_c [9.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [InSb3F18]
_chemical_formula_sum '[In2 Sb6 F36]'
_cell_volume [694.6137]
_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 0.0000 0.0000 0.0000 1
Sb Sb1 6 0.0000 0.3463 0.2500 1
F F2 12 0.0831 0.2153 0.3700 1
F F3 12 0.0985 0.5307 0.3716 1
F F4 12 0.2027 0.4206 0.1493 1
] | 3.485 | 0.0 | 0.5841 | 0.0 |
MP | YGeBiO5 | data_[Y8Ge8Bi8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4110]
_cell_length_b [15.4308]
_cell_length_c [11.2002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [YGeBiO5]
_chemical_formula_sum '[Y8 Ge8 Bi8 O40]'
_cell_volume [935.1767]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0084 0.0533 0.6411 1
Ge Ge1 8 0.0094 0.0967 0.0960 1
Bi Bi2 8 0.0442 0.7380 0.6483 1
O O3 8 0.0639 0.1982 0.1698 1
O O4 8 0.1381 0.5207 0.3110 1
O O5 8 0.1858 0.6261 0.5262 1
O O6 8 0.1943 0.5635 0.0428 1
O O7 8 0.2479 0.1513 0.7645 1
] | 3.448 | 0.0 | 0.5816 | 0.0 |
MP | Li3Fe(Si2O5)3 | data_[Li24Fe8Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.3517]
_cell_length_b [17.0637]
_cell_length_c [10.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3Fe(Si2O5)3]
_chemical_formula_sum '[Li24 Fe8 Si48 O120]'
_cell_volume [2486.4025]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0678 0.7833 1
Li Li1 8 0.2406 0.0000 0.0000 1
Li Li2 8 0.2500 0.2370 0.2500 1
Fe Fe3 8 0.2500 0.0914 0.7500 1
Si Si4 16 0.1079 0.1887 0.9531 1
Si Si5 16 0.1082 0.1281 0.4862 1
Si Si6 16 0.1129 0.4286 0.6943 1
O O7 16 0.1087 0.2227 0.5130 1
O O8 16 0.1390 0.1334 0.0775 1
O O9 16 0.1418 0.1165 0.3310 1
O O10 16 0.1613 0.0116 0.8342 1
O O11 16 0.1737 0.1813 0.8264 1
O O12 16 0.1760 0.0805 0.5822 1
O O13 8 0.0000 0.0523 0.1988 1
O O14 8 0.0000 0.0980 0.5070 1
O O15 8 0.0000 0.1614 0.9104 1
] | 3.382 | 0.038 | 0.5769 | 0.0438 |
MP | La2PbS4 | data_[La8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.8275]
_cell_length_b [8.8275]
_cell_length_c [8.7842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2PbS4]
_chemical_formula_sum '[La8 Pb4 S16]'
_cell_volume [684.5003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1347 0.2500 0.1250 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
S S2 16 0.0746 0.1728 0.8083 1
] | 2.247 | 0.02 | 0.4812 | 0.0264 |
MP | NaGeSbO5 | data_[Na8Ge8Sb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.2029]
_cell_length_b [6.5010]
_cell_length_c [10.8832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaGeSbO5]
_chemical_formula_sum '[Na8 Ge8 Sb8 O40]'
_cell_volume [934.1267]
_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 0.1003 0.7287 0.9124 1
Na Na1 4 0.1587 0.3000 0.2327 1
Ge Ge2 4 0.0181 0.8150 0.2447 1
Ge Ge3 4 0.1872 0.5397 0.5107 1
Sb Sb4 4 0.1154 0.0331 0.4998 1
Sb Sb5 4 0.2268 0.2787 0.7729 1
O O6 4 0.0137 0.9078 0.0908 1
O O7 4 0.0287 0.0319 0.3437 1
O O8 4 0.0804 0.3611 0.7830 1
O O9 4 0.0959 0.7353 0.5283 1
O O10 4 0.1161 0.3309 0.4551 1
O O11 4 0.1303 0.6676 0.2552 1
O O12 4 0.1970 0.0544 0.6525 1
O O13 4 0.2104 0.0680 0.9055 1
O O14 4 0.2426 0.9977 0.3985 1
O O15 4 0.2465 0.0022 0.1506 1
] | 2.461 | 0.035 | 0.5019 | 0.0411 |
MP | Ni(Mo3Se4)2 | data_[Ni1Mo6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7737]
_cell_length_b [6.7896]
_cell_length_c [6.8282]
_cell_angle_alpha [91.5335]
_cell_angle_beta [90.3883]
_cell_angle_gamma [93.1534]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni(Mo3Se4)2]
_chemical_formula_sum '[Ni1 Mo6 Se8]'
_cell_volume [313.4367]
_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
[
Ni Ni0 1 0.8407 0.5047 0.9388 1
Mo Mo1 1 0.2351 0.5477 0.4214 1
Mo Mo2 1 0.4166 0.2307 0.5444 1
Mo Mo3 1 0.4563 0.5820 0.7743 1
Mo Mo4 1 0.5441 0.4169 0.2277 1
Mo Mo5 1 0.5858 0.7627 0.4446 1
Mo Mo6 1 0.7710 0.4520 0.5712 1
Se Se7 1 0.1188 0.3795 0.7463 1
Se Se8 1 0.2175 0.2160 0.2273 1
Se Se9 1 0.2639 0.8667 0.6291 1
Se Se10 1 0.3825 0.7419 0.1293 1
Se Se11 1 0.6061 0.2501 0.8746 1
Se Se12 1 0.7361 0.1309 0.3714 1
Se Se13 1 0.7807 0.7954 0.7761 1
Se Se14 1 0.8864 0.6298 0.2603 1
] | 0.036 | 0.065 | 0.0291 | 0.0667 |
MP | Li6Mn5(P2O7)4 | data_[Li12Mn10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2227]
_cell_length_b [10.6911]
_cell_length_c [13.2079]
_cell_angle_alpha [88.0067]
_cell_angle_beta [73.5577]
_cell_angle_gamma [65.9031]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Mn5(P2O7)4]
_chemical_formula_sum '[Li12 Mn10 P16 O56]'
_cell_volume [1135.3470]
_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 0.0891 0.8705 0.9451 1
Li Li1 2 0.1075 0.8616 0.4448 1
Li Li2 2 0.1212 0.3903 0.6748 1
Li Li3 2 0.1276 0.3947 0.1696 1
Li Li4 2 0.1912 0.9914 0.7260 1
Li Li5 1 0.5000 0.5000 0.0000 1
Li Li6 1 0.5000 0.5000 0.5000 1
Mn Mn7 2 0.0986 0.2991 0.3950 1
Mn Mn8 2 0.0987 0.2942 0.8902 1
Mn Mn9 2 0.1859 0.0146 0.2407 1
Mn Mn10 2 0.4880 0.2436 0.9313 1
Mn Mn11 2 0.4968 0.2399 0.4302 1
P P12 2 0.1819 0.7014 0.7094 1
P P13 2 0.1912 0.7019 0.2109 1
P P14 2 0.1941 0.5599 0.8984 1
P P15 2 0.2005 0.5572 0.3977 1
P P16 2 0.2828 0.0381 0.9719 1
P P17 2 0.2861 0.0381 0.4699 1
P P18 2 0.4486 0.1891 0.1862 1
P P19 2 0.4567 0.1918 0.6830 1
O O20 2 0.0609 0.6399 0.7008 1
O O21 2 0.0640 0.6470 0.2033 1
O O22 2 0.0818 0.4961 0.8760 1
O O23 2 0.0837 0.8527 0.7619 1
O O24 2 0.0882 0.4946 0.3736 1
O O25 2 0.0889 0.6947 0.9703 1
O O26 2 0.0919 0.6925 0.4688 1
O O27 2 0.1036 0.8503 0.2671 1
O O28 2 0.1407 0.0346 0.9338 1
O O29 2 0.1481 0.0355 0.4236 1
O O30 2 0.2726 0.1855 0.9794 1
O O31 2 0.2733 0.1911 0.2398 1
O O32 2 0.2743 0.2167 0.7360 1
O O33 2 0.2743 0.1857 0.4792 1
O O34 2 0.2809 0.6068 0.7883 1
O O35 2 0.2864 0.9648 0.5706 1
O O36 2 0.2909 0.6007 0.2875 1
O O37 2 0.2952 0.9647 0.0729 1
O O38 2 0.3158 0.6837 0.6062 1
O O39 2 0.3228 0.6824 0.1057 1
O O40 2 0.3330 0.4591 0.9383 1
O O41 2 0.3354 0.4565 0.4407 1
O O42 2 0.4368 0.2968 0.1061 1
O O43 2 0.4434 0.8277 0.2377 1
O O44 2 0.4548 0.8157 0.7365 1
O O45 2 0.4554 0.9608 0.8822 1
O O46 2 0.4625 0.9607 0.3822 1
O O47 2 0.4715 0.2910 0.5993 1
] | 3.684 | 0.041 | 0.5976 | 0.0465 |
MP | LiP4WO13 | data_[Li4P16W4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2091]
_cell_length_b [8.1861]
_cell_length_c [17.2663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiP4WO13]
_chemical_formula_sum '[Li4 P16 W4 O52]'
_cell_volume [1018.9596]
_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 0.2185 0.7370 0.4950 1
P P1 4 0.0729 0.3234 0.4269 1
P P2 4 0.0908 0.9039 0.9239 1
P P3 4 0.0973 0.3432 0.1664 1
P P4 4 0.0979 0.8933 0.6598 1
W W5 4 0.2326 0.2766 0.7130 1
O O6 4 0.0002 0.2820 0.5137 1
O O7 4 0.0131 0.3630 0.6514 1
O O8 4 0.0820 0.8005 0.2907 1
O O9 4 0.0872 0.3286 0.8077 1
O O10 4 0.0910 0.3451 0.0806 1
O O11 4 0.0955 0.7894 0.1246 1
O O12 4 0.0977 0.0781 0.9463 1
O O13 4 0.1157 0.8982 0.5747 1
O O14 4 0.1273 0.0615 0.7024 1
O O15 4 0.1600 0.5093 0.2049 1
O O16 4 0.1658 0.4837 0.4221 1
O O17 4 0.2029 0.1663 0.4121 1
O O18 4 0.2465 0.2179 0.2021 1
] | 2.598 | 0.003 | 0.5145 | 0.0058 |
MP | InSb3(PO4)6 | data_[In2Sb6P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.5358]
_cell_length_b [8.7423]
_cell_length_c [14.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [InSb3(PO4)6]
_chemical_formula_sum '[In2 Sb6 P12 O48]'
_cell_volume [896.4387]
_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 0.8734 0.2816 0.1228 1
Sb Sb1 2 0.1324 0.2159 0.8841 1
Sb Sb2 2 0.3653 0.2160 0.6149 1
Sb Sb3 2 0.6349 0.2827 0.3841 1
P P4 2 0.0436 0.4944 0.5018 1
P P5 2 0.2553 0.1282 0.3583 1
P P6 2 0.4603 0.3668 0.8531 1
P P7 2 0.5274 0.1326 0.1447 1
P P8 2 0.7598 0.3609 0.6535 1
P P9 2 0.9616 0.0024 0.4943 1
O O10 2 0.0154 0.3836 0.9155 1
O O11 2 0.0458 0.4432 0.0982 1
O O12 2 0.0778 0.2252 0.2965 1
O O13 2 0.1095 0.1338 0.5521 1
O O14 2 0.2179 0.0474 0.8315 1
O O15 2 0.2366 0.4127 0.5411 1
O O16 2 0.3078 0.3656 0.8810 1
O O17 2 0.3243 0.1871 0.0468 1
O O18 2 0.3657 0.1438 0.4868 1
O O19 2 0.3742 0.2619 0.7492 1
O O20 2 0.3971 0.1670 0.3273 1
O O21 2 0.4657 0.4659 0.3161 1
O O22 2 0.5012 0.0217 0.6889 1
O O23 2 0.5967 0.2527 0.2390 1
O O24 2 0.6132 0.3158 0.6803 1
O O25 2 0.6558 0.3167 0.9479 1
O O26 2 0.6686 0.1222 0.1142 1
O O27 2 0.6722 0.3292 0.5289 1
O O28 2 0.7615 0.0790 0.4383 1
O O29 2 0.8062 0.4725 0.1832 1
O O30 2 0.8765 0.3802 0.4278 1
O O31 2 0.9339 0.2494 0.7220 1
O O32 2 0.9647 0.0658 0.8959 1
O O33 2 0.9975 0.1129 0.0800 1
] | 2.529 | 0.0 | 0.5082 | 0.0 |
MP | CuP4S3Br | data_[Cu8P32S24Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.8880]
_cell_length_b [22.3564]
_cell_length_c [10.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CuP4S3Br]
_chemical_formula_sum '[Cu8 P32 S24 Br8]'
_cell_volume [1858.1614]
_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
[
Cu Cu0 8 0.1950 0.0000 0.5000 1
P P1 16 0.1422 0.0812 0.0412 1
P P2 8 0.0000 0.1181 0.2125 1
P P3 8 0.0000 0.2149 0.9720 1
S S4 16 0.2055 0.1566 0.9334 1
S S5 8 0.0000 0.2103 0.1740 1
Br Br6 8 0.0000 0.0275 0.6751 1
] | 1.74 | 0.0 | 0.4248 | 0.0 |
MP | LiAlFeO4 | data_[Li4Al4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [2.9023]
_cell_length_b [10.0630]
_cell_length_c [9.4623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAlFeO4]
_chemical_formula_sum '[Li4 Al4 Fe4 O16]'
_cell_volume [276.2230]
_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 0.2085 0.6278 0.4176 1
Al Al1 4 0.2613 0.1272 0.4988 1
Fe Fe2 4 0.2541 0.6486 0.7243 1
O O3 4 0.2161 0.0581 0.8696 1
O O4 4 0.2380 0.5360 0.8980 1
O O5 4 0.2430 0.7150 0.0819 1
O O6 4 0.2892 0.2430 0.6618 1
] | 0.091 | 0.102 | 0.0599 | 0.0943 |
MP | DyAsO4 | data_[Dy4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1536]
_cell_length_b [7.1536]
_cell_length_c [6.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [DyAsO4]
_chemical_formula_sum '[Dy4 As4 O16]'
_cell_volume [325.5200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1814 0.8226 1
] | 3.627 | 0.0 | 0.5938 | 0.0 |
MP | Si2CN4 | data_[Si8C4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [5.5207]
_cell_length_b [14.0097]
_cell_length_c [4.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Si2CN4]
_chemical_formula_sum '[Si8 C4 N16]'
_cell_volume [378.1061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0974 0.2976 0.4351 1
C C1 4 0.0000 0.0000 0.9836 1
N N2 8 0.0308 0.4144 0.4895 1
N N3 8 0.1261 0.2716 0.0896 1
] | 4.374 | 0.0 | 0.6398 | 0.0 |
MP | K2CoH2(SeO5)2 | data_[K2Co1H2Se2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4836]
_cell_length_b [6.6417]
_cell_length_c [7.6715]
_cell_angle_alpha [108.5752]
_cell_angle_beta [95.5197]
_cell_angle_gamma [104.9574]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CoH2(SeO5)2]
_chemical_formula_sum '[K2 Co1 H2 Se2 O10]'
_cell_volume [250.9711]
_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 0.2852 0.6833 0.2733 1
Co Co1 1 0.0000 0.0000 0.0000 1
H H2 2 0.1140 0.9837 0.7144 1
Se Se3 2 0.3568 0.7131 0.7742 1
O O4 2 0.0244 0.9682 0.2243 1
O O5 2 0.1269 0.7402 0.9139 1
O O6 2 0.2620 0.4500 0.6336 1
O O7 2 0.3742 0.2357 0.0707 1
O O8 2 0.3764 0.8920 0.6620 1
] | 1.058 | 0.058 | 0.3252 | 0.061 |
MP | TiF4 | data_[Ti12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [23.5977]
_cell_length_b [3.9132]
_cell_length_c [9.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiF4]
_chemical_formula_sum '[Ti12 F48]'
_cell_volume [911.1340]
_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
[
Ti Ti0 4 0.0768 0.2500 0.8476 1
Ti Ti1 4 0.0991 0.2500 0.4515 1
Ti Ti2 4 0.2314 0.2500 0.6950 1
F F3 4 0.0020 0.2500 0.8569 1
F F4 4 0.0283 0.2500 0.3932 1
F F5 4 0.0725 0.2500 0.6437 1
F F6 4 0.0811 0.7500 0.8333 1
F F7 4 0.0923 0.2500 0.0218 1
F F8 4 0.1015 0.7500 0.4671 1
F F9 4 0.1344 0.2500 0.2943 1
F F10 4 0.1598 0.2500 0.8055 1
F F11 4 0.1747 0.2500 0.5453 1
F F12 4 0.2125 0.7500 0.0772 1
F F13 4 0.2244 0.7500 0.6931 1
F F14 4 0.2296 0.7500 0.3479 1
] | 4.171 | 0.0 | 0.6281 | 0.0 |
MP | Cs2LiVO4 | data_[Cs8Li4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.1320]
_cell_length_b [12.5336]
_cell_length_c [8.3338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2LiVO4]
_chemical_formula_sum '[Cs8 Li4 V4 O16]'
_cell_volume [640.5030]
_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 0.0722 0.0882 1
Cs Cs1 4 0.0000 0.3931 0.9575 1
Li Li2 4 0.0000 0.2042 0.6767 1
V V3 4 0.0000 0.2999 0.3955 1
O O4 8 0.2349 0.3359 0.2896 1
O O5 4 0.0000 0.1630 0.4395 1
O O6 4 0.0000 0.3605 0.5844 1
] | 3.995 | 0.0 | 0.6174 | 0.0 |
MP | K2RbDyCl6 | data_[K8Rb4Dy4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4673]
_cell_length_b [11.4673]
_cell_length_c [11.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbDyCl6]
_chemical_formula_sum '[K8 Rb4 Dy4 Cl24]'
_cell_volume [1507.9492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2295 1
] | 4.511 | 0.093 | 0.6475 | 0.0879 |
MP | S | data_[S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0594]
_cell_length_b [10.3438]
_cell_length_c [15.5444]
_cell_angle_alpha [95.1380]
_cell_angle_beta [97.9504]
_cell_angle_gamma [100.7751]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [S]
_chemical_formula_sum '[S28]'
_cell_volume [941.2106]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 2 0.0164 0.7007 0.9312 1
S S1 2 0.0255 0.1793 0.1668 1
S S2 2 0.0880 0.4364 0.7235 1
S S3 2 0.1177 0.0120 0.8880 1
S S4 2 0.1241 0.8068 0.5957 1
S S5 2 0.2024 0.4360 0.8549 1
S S6 2 0.2851 0.6768 0.5312 1
S S7 2 0.2897 0.9956 0.5837 1
S S8 2 0.3056 0.6273 0.9169 1
S S9 2 0.3406 0.4262 0.6480 1
S S10 2 0.4170 0.9505 0.3246 1
S S11 2 0.4635 0.0527 0.8831 1
S S12 2 0.4771 0.8360 0.2181 1
S S13 2 0.4976 0.6134 0.6271 1
] | 2.465 | 0.02 | 0.5023 | 0.0264 |
MP | Hf(SeCl6)2 | data_[Hf8Se16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.3236]
_cell_length_b [13.1348]
_cell_length_c [22.5929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Hf(SeCl6)2]
_chemical_formula_sum '[Hf8 Se16 Cl96]'
_cell_volume [3657.0746]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0000 0.0000 0.3763 1
Se Se1 16 0.0063 0.2744 0.2945 1
Cl Cl2 16 0.1066 0.3280 0.3683 1
Cl Cl3 16 0.1103 0.3369 0.2234 1
Cl Cl4 16 0.1109 0.0829 0.2978 1
Cl Cl5 16 0.1130 0.3445 0.8732 1
Cl Cl6 16 0.1151 0.1027 0.7980 1
Cl Cl7 16 0.1224 0.0710 0.4508 1
] | 2.799 | 0.0 | 0.5319 | 0.0 |
MP | Lu2MgSe4 | data_[Lu8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9987]
_cell_length_b [3.9181]
_cell_length_c [13.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Lu2MgSe4]
_chemical_formula_sum '[Lu8 Mg4 Se16]'
_cell_volume [693.0224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.1103 0.2500 0.9185 1
Lu Lu1 4 0.1454 0.2500 0.2971 1
Mg Mg2 4 0.1256 0.7500 0.5758 1
Se Se3 4 0.0231 0.7500 0.3895 1
Se Se4 4 0.0350 0.2500 0.1188 1
Se Se5 4 0.2152 0.2500 0.7374 1
Se Se6 4 0.2500 0.7500 0.9796 1
] | 1.575 | 0.083 | 0.4038 | 0.0805 |
MP | NaAlH4 | data_[Na4Al4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [4.9841]
_cell_length_b [4.9841]
_cell_length_c [11.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaAlH4]
_chemical_formula_sum '[Na4 Al4 H16]'
_cell_volume [275.5379]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
H H2 16 0.1425 0.2641 0.8309 1
] | 4.667 | 0.0 | 0.6559 | 0.0 |
MP | LiSb2P5O16 | data_[Li2Sb4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3922]
_cell_length_b [10.5938]
_cell_length_c [10.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiSb2P5O16]
_chemical_formula_sum '[Li2 Sb4 P10 O32]'
_cell_volume [755.2941]
_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 0.1012 0.3468 0.2568 1
Sb Sb1 2 0.0692 0.3670 0.8563 1
Sb Sb2 2 0.6270 0.1375 0.4966 1
P P3 2 0.3727 0.1368 0.8781 1
P P4 2 0.4590 0.2870 0.1422 1
P P5 2 0.4951 0.4693 0.5051 1
P P6 2 0.7451 0.1067 0.8302 1
P P7 2 0.8882 0.4007 0.5179 1
O O8 2 0.2046 0.2142 0.7918 1
O O9 2 0.2484 0.2925 0.1260 1
O O10 2 0.3345 0.0083 0.9251 1
O O11 2 0.3379 0.4810 0.8811 1
O O12 2 0.4725 0.3406 0.5577 1
O O13 2 0.4931 0.2220 0.0069 1
O O14 2 0.5155 0.1302 0.7873 1
O O15 2 0.5352 0.4287 0.1293 1
O O16 2 0.5925 0.2293 0.2688 1
O O17 2 0.6886 0.4765 0.4603 1
O O18 2 0.7694 0.0589 0.6930 1
O O19 2 0.7953 0.0040 0.9428 1
O O20 2 0.8385 0.2330 0.8787 1
O O21 2 0.8567 0.2640 0.5553 1
O O22 2 0.9831 0.4128 0.4043 1
O O23 2 0.9964 0.4689 0.6561 1
] | 3.333 | 0.047 | 0.5734 | 0.0518 |
MP | Ba5Pt2O9 | data_[Ba15Pt6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [10.3412]
_cell_length_b [10.3412]
_cell_length_c [9.0302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ba5Pt2O9]
_chemical_formula_sum '[Ba15 Pt6 O27]'
_cell_volume [836.3124]
_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 6 0.0323 0.6967 0.2639 1
Ba Ba1 3 0.0000 0.3290 0.5000 1
Ba Ba2 3 0.0000 0.3662 0.0000 1
Ba Ba3 2 0.3333 0.6667 0.7520 1
Ba Ba4 1 0.0000 0.0000 0.0000 1
Pt Pt5 2 0.0000 0.0000 0.3454 1
Pt Pt6 2 0.3333 0.6667 0.0983 1
Pt Pt7 2 0.3333 0.6667 0.4078 1
O O8 6 0.0062 0.1740 0.7789 1
O O9 6 0.1725 0.5220 0.2530 1
O O10 6 0.1746 0.6846 0.9730 1
O O11 6 0.1760 0.6825 0.5328 1
O O12 3 0.0000 0.8519 0.5000 1
] | 1.63 | 0.0 | 0.411 | 0.0 |
MP | K4Fe2O5 | data_[K8Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5226]
_cell_length_b [6.0319]
_cell_length_c [10.1556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Fe2O5]
_chemical_formula_sum '[K8 Fe4 O10]'
_cell_volume [388.2513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0969 0.5898 0.3379 1
K K1 4 0.2669 0.1214 0.5172 1
Fe Fe2 4 0.4070 0.6142 0.6554 1
O O3 4 0.1385 0.7344 0.5989 1
O O4 4 0.3969 0.1462 0.2700 1
O O5 2 0.5000 0.0000 0.0000 1
] | 0.734 | 0.0 | 0.2618 | 0.0 |
MP | Ba3(GaN2)2 | data_[Ba12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.2848]
_cell_length_b [10.6455]
_cell_length_c [10.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3(GaN2)2]
_chemical_formula_sum '[Ba12 Ga8 N16]'
_cell_volume [682.3405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1080 0.1545 0.5883 1
Ba Ba1 4 0.2500 0.0000 0.9070 1
Ga Ga2 4 0.1641 0.2500 0.2500 1
Ga Ga3 4 0.2500 0.0000 0.2305 1
N N4 8 0.0213 0.0970 0.3287 1
N N5 8 0.1377 0.6461 0.3702 1
] | 1.705 | 0.003 | 0.4205 | 0.0058 |
MP | LiMnF4 | data_[Li12Mn12F48]
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 [Cmcm]
_cell_length_a [8.7593]
_cell_length_b [9.2321]
_cell_length_c [11.3829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li12 Mn12 F48]'
_cell_volume [920.5062]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1705 0.5000 0.0000 1
Li Li1 4 0.0000 0.1736 0.2500 1
Mn Mn2 8 0.0000 0.1474 0.5717 1
Mn Mn3 4 0.0000 0.4266 0.7500 1
F F4 16 0.2074 0.1413 0.5734 1
F F5 8 0.0000 0.0768 0.0982 1
F F6 8 0.0000 0.3734 0.5603 1
F F7 8 0.2082 0.4205 0.7500 1
F F8 4 0.0000 0.2035 0.7500 1
F F9 4 0.0000 0.3703 0.2500 1
] | 1.916 | 0.089 | 0.4457 | 0.0849 |
MP | Ba15Fe7S25 | data_[Ba60Fe28S100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [42.3032]
_cell_length_b [9.6166]
_cell_length_c [12.7571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba15Fe7S25]
_chemical_formula_sum '[Ba60 Fe28 S100]'
_cell_volume [5189.7678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0148 0.5255 0.1586 1
Ba Ba1 8 0.0937 0.5035 0.7034 1
Ba Ba2 8 0.1087 0.0129 0.3435 1
Ba Ba3 8 0.1846 0.0301 0.8941 1
Ba Ba4 8 0.2152 0.5154 0.2220 1
Ba Ba5 4 0.0238 0.7500 0.4562 1
Ba Ba6 4 0.0866 0.2500 0.9852 1
Ba Ba7 4 0.1122 0.7500 0.0581 1
Ba Ba8 4 0.1858 0.2500 0.5803 1
Ba Ba9 4 0.2253 0.7500 0.4988 1
Fe Fe10 4 0.0303 0.2500 0.3409 1
Fe Fe11 4 0.0363 0.7500 0.8985 1
Fe Fe12 4 0.0567 0.2500 0.5383 1
Fe Fe13 4 0.1452 0.7500 0.5107 1
Fe Fe14 4 0.1588 0.2500 0.1543 1
Fe Fe15 4 0.1704 0.7500 0.7044 1
Fe Fe16 4 0.2340 0.7500 0.9455 1
S S17 8 0.0377 0.0635 0.4463 1
S S18 8 0.0609 0.5513 0.9356 1
S S19 8 0.1361 0.0496 0.1058 1
S S20 8 0.1642 0.5622 0.5999 1
S S21 8 0.2401 0.0557 0.4754 1
S S22 4 0.0082 0.2500 0.0063 1
S S23 4 0.0222 0.7500 0.7203 1
S S24 4 0.0370 0.2500 0.7054 1
S S25 4 0.0635 0.7500 0.2437 1
S S26 4 0.0665 0.2500 0.2201 1
S S27 4 0.0934 0.7500 0.5266 1
S S28 4 0.1084 0.2500 0.5293 1
S S29 4 0.1337 0.7500 0.8245 1
S S30 4 0.1361 0.2500 0.8028 1
S S31 4 0.1635 0.7500 0.3430 1
S S32 4 0.1681 0.2500 0.3254 1
S S33 4 0.1921 0.7500 0.0489 1
S S34 4 0.2057 0.2500 0.0690 1
S S35 4 0.2221 0.7500 0.7645 1
S S36 4 0.2340 0.2500 0.7798 1
] | 0.036 | 0.054 | 0.0291 | 0.0577 |
MP | KMg2P2H31O23 | data_[K1Mg2P2H31O23]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6026]
_cell_length_b [6.8110]
_cell_length_c [12.2845]
_cell_angle_alpha [85.0249]
_cell_angle_beta [81.7580]
_cell_angle_gamma [88.8122]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KMg2P2H31O23]
_chemical_formula_sum '[K1 Mg2 P2 H31 O23]'
_cell_volume [544.6490]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.4496 0.4628 0.2123 1
Mg Mg1 1 0.0107 0.5012 0.4967 1
Mg Mg2 1 0.4635 0.0136 0.9421 1
P P3 1 0.0922 0.0500 0.8066 1
P P4 1 0.8792 0.9604 0.2008 1
H H5 1 0.0124 0.6941 0.6856 1
H H6 1 0.0148 0.4549 0.7195 1
H H7 1 0.1156 0.1346 0.5938 1
H H8 1 0.1302 0.6484 0.9281 1
H H9 1 0.1437 0.4366 0.8887 1
H H10 1 0.2034 0.0244 0.3290 1
H H11 1 0.2106 0.1485 0.0972 1
H H12 1 0.2325 0.7919 0.1245 1
H H13 1 0.2410 0.1629 0.4736 1
H H14 1 0.3173 0.7798 0.4216 1
H H15 1 0.3582 0.5673 0.6982 1
H H16 1 0.4138 0.6000 0.4876 1
H H17 1 0.4380 0.1100 0.1326 1
H H18 1 0.4555 0.9973 0.3082 1
H H19 1 0.4702 0.8369 0.1362 1
H H20 1 0.5499 0.9919 0.6908 1
H H21 1 0.5562 0.3447 0.8309 1
H H22 1 0.5623 0.4933 0.6326 1
H H23 1 0.5645 0.6664 0.8701 1
H H24 1 0.6956 0.2151 0.5723 1
H H25 1 0.7092 0.3079 0.4493 1
H H26 1 0.7705 0.7682 0.8969 1
H H27 1 0.7713 0.8304 0.5342 1
H H28 1 0.7792 0.2668 0.8542 1
H H29 1 0.7952 0.9885 0.6759 1
H H30 1 0.8809 0.8717 0.4106 1
H H31 1 0.8838 0.3424 0.0819 1
H H32 1 0.8977 0.5652 0.1118 1
H H33 1 0.9755 0.9931 0.9895 1
H H34 1 0.9780 0.3067 0.3090 1
H H35 1 0.9842 0.5498 0.2771 1
O O36 1 0.0142 0.2643 0.8136 1
O O37 1 0.0163 0.4374 0.3312 1
O O38 1 0.0197 0.5615 0.6575 1
O O39 1 0.0299 0.9562 0.7068 1
O O40 1 0.1624 0.2358 0.5323 1
O O41 1 0.2251 0.5381 0.9148 1
O O42 1 0.3070 0.6335 0.4418 1
O O43 1 0.3223 0.0342 0.8108 1
O O44 1 0.3303 0.0145 0.3650 1
O O45 1 0.3612 0.1855 0.0795 1
O O46 1 0.3774 0.7936 0.0853 1
O O47 1 0.5064 0.5614 0.6975 1
O O48 1 0.6268 0.2558 0.8804 1
O O49 1 0.6317 0.7896 0.8785 1
O O50 1 0.6408 0.9519 0.2071 1
O O51 1 0.6735 0.0101 0.6351 1
O O52 1 0.7178 0.3464 0.5233 1
O O53 1 0.8064 0.4676 0.0903 1
O O54 1 0.8487 0.7649 0.4719 1
O O55 1 0.9384 0.0538 0.3038 1
O O56 1 0.9722 0.0907 0.0941 1
O O57 1 0.9823 0.7531 0.1931 1
O O58 1 0.9829 0.9225 0.9162 1
] | 4.549 | 0.06 | 0.6495 | 0.0626 |
MP | Li17Cl5O6 | data_[Li17Cl5O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5792]
_cell_length_b [3.8364]
_cell_length_c [16.7433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li17Cl5O6]
_chemical_formula_sum '[Li17 Cl5 O6]'
_cell_volume [357.8234]
_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 0.0418 0.0000 0.1590 1
Li Li1 1 0.2073 0.5000 0.7416 1
Li Li2 1 0.2405 0.5000 0.5669 1
Li Li3 1 0.2666 0.5000 0.9098 1
Li Li4 1 0.2734 0.5000 0.0779 1
Li Li5 1 0.3334 0.5000 0.2407 1
Li Li6 1 0.4602 0.0000 0.6640 1
Li Li7 1 0.5152 0.0000 0.9965 1
Li Li8 1 0.5263 0.0000 0.3431 1
Li Li9 1 0.6789 0.5000 0.4354 1
Li Li10 1 0.7172 0.5000 0.7528 1
Li Li11 1 0.7295 0.5000 0.5942 1
Li Li12 1 0.7565 0.5000 0.9164 1
Li Li13 1 0.7714 0.5000 0.0829 1
Li Li14 1 0.8010 0.5000 0.2493 1
Li Li15 1 0.9736 0.0000 0.5036 1
Li Li16 1 0.9908 0.0000 0.8286 1
Cl Cl17 1 0.0144 0.0000 0.0095 1
Cl Cl18 1 0.4415 0.0000 0.4933 1
Cl Cl19 1 0.4915 0.0000 0.8363 1
Cl Cl20 1 0.5384 0.0000 0.1612 1
Cl Cl21 1 0.9601 0.0000 0.6776 1
O O22 1 0.0442 0.5000 0.1738 1
O O23 1 0.4629 0.5000 0.6658 1
O O24 1 0.5152 0.5000 0.9983 1
O O25 1 0.5705 0.5000 0.3249 1
O O26 1 0.9370 0.5000 0.5103 1
O O27 1 0.9905 0.5000 0.8362 1
] | 2.66 | 0.072 | 0.5199 | 0.0722 |
MP | Pr3S3N | data_[Pr12S12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2695]
_cell_length_b [4.0861]
_cell_length_c [13.2397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr3S3N]
_chemical_formula_sum '[Pr12 S12 N4]'
_cell_volume [663.7616]
_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 0.0377 0.2500 0.1502 1
Pr Pr1 4 0.0882 0.2500 0.6270 1
Pr Pr2 4 0.2254 0.2500 0.8681 1
S S3 4 0.0774 0.2500 0.3927 1
S S4 4 0.1421 0.7500 0.9983 1
S S5 4 0.2332 0.7500 0.7010 1
N N6 4 0.0496 0.2500 0.7981 1
] | 1.15 | 0.0 | 0.3409 | 0.0 |
MP | Na7Al2Sb5 | data_[Na14Al4Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6987]
_cell_length_b [14.0146]
_cell_length_c [8.2053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na7Al2Sb5]
_chemical_formula_sum '[Na14 Al4 Sb10]'
_cell_volume [783.6895]
_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 0.1077 0.0752 0.4163 1
Na Na1 4 0.1912 0.5773 0.1165 1
Na Na2 2 0.0991 0.7500 0.4043 1
Na Na3 2 0.2297 0.2500 0.1448 1
Na Na4 2 0.4396 0.2500 0.7382 1
Al Al5 4 0.4131 0.5880 0.8392 1
Sb Sb6 4 0.2259 0.0775 0.8510 1
Sb Sb7 4 0.4698 0.5992 0.5364 1
Sb Sb8 2 0.1984 0.7500 0.8340 1
] | 0.309 | 0.0 | 0.1478 | 0.0 |
MP | Cs6GaSb3 | data_[Cs12Ga2Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2280]
_cell_length_b [6.5883]
_cell_length_c [13.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs6GaSb3]
_chemical_formula_sum '[Cs12 Ga2 Sb6]'
_cell_volume [943.0703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0841 0.7500 0.3686 1
Cs Cs1 2 0.1275 0.7500 0.6790 1
Cs Cs2 2 0.1372 0.7500 0.0224 1
Cs Cs3 2 0.2569 0.2500 0.2265 1
Cs Cs4 2 0.4393 0.7500 0.5446 1
Cs Cs5 2 0.4590 0.7500 0.9216 1
Ga Ga6 2 0.3225 0.2500 0.7206 1
Sb Sb7 2 0.1893 0.2500 0.8747 1
Sb Sb8 2 0.2154 0.2500 0.5172 1
Sb Sb9 2 0.4363 0.7500 0.2308 1
] | 0.441 | 0.0 | 0.1886 | 0.0 |
MP | ZnP2(H4O5)2 | data_[Zn2P4H16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4152]
_cell_length_b [9.9609]
_cell_length_c [8.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP2(H4O5)2]
_chemical_formula_sum '[Zn2 P4 H16 O20]'
_cell_volume [393.4852]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
P P1 4 0.0885 0.2161 0.3321 1
H H2 4 0.1161 0.7183 0.0122 1
H H3 4 0.4205 0.0785 0.8410 1
H H4 4 0.4288 0.5454 0.2342 1
H H5 4 0.4481 0.1137 0.5868 1
O O6 4 0.0199 0.6726 0.3630 1
O O7 4 0.1327 0.1326 0.8625 1
O O8 4 0.1427 0.6656 0.1216 1
O O9 4 0.3883 0.1376 0.4596 1
O O10 4 0.4621 0.5390 0.7054 1
] | 4.763 | 0.007 | 0.661 | 0.0115 |
MP | Ta4Se8SI8 | data_[Ta16Se32S4I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.9805]
_cell_length_b [15.1213]
_cell_length_c [13.3552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ta4Se8SI8]
_chemical_formula_sum '[Ta16 Se32 S4 I32]'
_cell_volume [3025.2808]
_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
[
Ta Ta0 4 0.1757 0.1979 0.4180 1
Ta Ta1 4 0.1827 0.0035 0.2955 1
Ta Ta2 4 0.1982 0.3013 0.1991 1
Ta Ta3 4 0.2051 0.1113 0.0776 1
Se Se4 4 0.0487 0.0771 0.3958 1
Se Se5 4 0.0598 0.3026 0.3236 1
Se Se6 4 0.0708 0.0098 0.1395 1
Se Se7 4 0.0813 0.2381 0.0698 1
Se Se8 4 0.1752 0.0340 0.4927 1
Se Se9 4 0.1918 0.3707 0.3813 1
Se Se10 4 0.2083 0.9372 0.1146 1
Se Se11 4 0.2239 0.2734 0.0041 1
S S12 4 0.2367 0.1521 0.2530 1
I I13 4 0.1002 0.2489 0.5975 1
I I14 4 0.1077 0.8395 0.3406 1
I I15 4 0.1147 0.5909 0.5485 1
I I16 4 0.1184 0.8418 0.7053 1
I I17 4 0.1433 0.4567 0.8252 1
I I18 4 0.1501 0.4726 0.1415 1
I I19 4 0.1516 0.7064 0.9846 1
I I20 4 0.1620 0.0678 0.8821 1
] | 1.072 | 0.0 | 0.3277 | 0.0 |
MP | LiV4OF11 | data_[Li2V8O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2450]
_cell_length_b [5.4971]
_cell_length_c [17.2292]
_cell_angle_alpha [84.2938]
_cell_angle_beta [82.0918]
_cell_angle_gamma [61.7037]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV4OF11]
_chemical_formula_sum '[Li2 V8 O2 F22]'
_cell_volume [432.9009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2794 0.3995 0.0616 1
Li Li1 1 0.6387 0.7692 0.9290 1
V V2 1 0.0164 0.9831 0.9992 1
V V3 1 0.1215 0.1303 0.6224 1
V V4 1 0.2352 0.2565 0.2465 1
V V5 1 0.3720 0.4051 0.8759 1
V V6 1 0.4981 0.5035 0.4977 1
V V7 1 0.6539 0.6035 0.1328 1
V V8 1 0.7466 0.7589 0.7475 1
V V9 1 0.8661 0.8776 0.3728 1
O O10 1 0.0341 0.4005 0.1552 1
O O11 1 0.3098 0.6886 0.9389 1
F F12 1 0.0362 0.0312 0.2837 1
F F13 1 0.0459 0.4363 0.6899 1
F F14 1 0.1974 0.8136 0.5643 1
F F15 1 0.2317 0.8114 0.0899 1
F F16 1 0.2388 0.2160 0.9711 1
F F17 1 0.2645 0.6626 0.4089 1
F F18 1 0.2808 0.2914 0.5337 1
F F19 1 0.4597 0.0569 0.8195 1
F F20 1 0.4617 0.4612 0.2206 1
F F21 1 0.4750 0.0932 0.3392 1
F F22 1 0.5192 0.9188 0.6578 1
F F23 1 0.5282 0.5470 0.7817 1
F F24 1 0.5538 0.9445 0.1801 1
F F25 1 0.6848 0.3070 0.0599 1
F F26 1 0.7033 0.7200 0.4663 1
F F27 1 0.7270 0.3460 0.5912 1
F F28 1 0.7791 0.1524 0.9102 1
F F29 1 0.7902 0.7639 0.0258 1
F F30 1 0.7970 0.1837 0.4387 1
F F31 1 0.9333 0.5659 0.3152 1
F F32 1 0.9513 0.5995 0.8459 1
F F33 1 0.9614 0.9662 0.7165 1
] | 0.869 | 0.049 | 0.29 | 0.0535 |
MP | Ca4Mn3AlO11 | data_[Ca32Mn24Al8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7608]
_cell_length_b [10.8244]
_cell_length_c [15.2282]
_cell_angle_alpha [89.8275]
_cell_angle_beta [89.6548]
_cell_angle_gamma [89.3606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Mn3AlO11]
_chemical_formula_sum '[Ca32 Mn24 Al8 O88]'
_cell_volume [1773.6258]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0040 0.5271 0.3706 1
Ca Ca1 1 0.0044 0.0236 0.3739 1
Ca Ca2 1 0.0081 0.0213 0.8792 1
Ca Ca3 1 0.0215 0.4994 0.1254 1
Ca Ca4 1 0.0247 0.5254 0.8784 1
Ca Ca5 1 0.2412 0.2396 0.1223 1
Ca Ca6 1 0.2424 0.7771 0.3757 1
Ca Ca7 1 0.2458 0.7651 0.8807 1
Ca Ca8 1 0.2480 0.7278 0.6251 1
Ca Ca9 1 0.2527 0.2564 0.3691 1
Ca Ca10 1 0.2557 0.2398 0.6214 1
Ca Ca11 1 0.2578 0.7267 0.1251 1
Ca Ca12 1 0.2641 0.2738 0.8804 1
Ca Ca13 1 0.4909 0.4767 0.6175 1
Ca Ca14 1 0.4914 0.9743 0.6130 1
Ca Ca15 1 0.4918 0.4818 0.1275 1
Ca Ca16 1 0.4928 0.9730 0.1269 1
Ca Ca17 1 0.4946 0.5221 0.8726 1
Ca Ca18 1 0.4983 0.0210 0.3722 1
Ca Ca19 1 0.4995 0.0103 0.8874 1
Ca Ca20 1 0.5006 0.5208 0.3747 1
Ca Ca21 1 0.7423 0.2658 0.3791 1
Ca Ca22 1 0.7428 0.2296 0.6150 1
Ca Ca23 1 0.7445 0.7773 0.3736 1
Ca Ca24 1 0.7446 0.7557 0.8805 1
Ca Ca25 1 0.7480 0.2481 0.8799 1
Ca Ca26 1 0.7503 0.7297 0.6148 1
Ca Ca27 1 0.7575 0.2279 0.1188 1
Ca Ca28 1 0.7578 0.7396 0.1332 1
Ca Ca29 1 0.9889 0.9828 0.1252 1
Ca Ca30 1 0.9942 0.4961 0.6343 1
Ca Ca31 1 0.9984 0.9702 0.6203 1
Mn Mn32 1 0.0016 0.7529 0.2506 1
Mn Mn33 1 0.0018 0.2531 0.2548 1
Mn Mn34 1 0.0052 0.7511 0.0025 1
Mn Mn35 1 0.2445 0.9923 0.7509 1
Mn Mn36 1 0.2457 0.9987 0.0021 1
Mn Mn37 1 0.2461 0.0068 0.5009 1
Mn Mn38 1 0.2496 0.0015 0.2478 1
Mn Mn39 1 0.2521 0.4992 0.2509 1
Mn Mn40 1 0.2563 0.4993 0.7511 1
Mn Mn41 1 0.2572 0.5054 0.4995 1
Mn Mn42 1 0.4952 0.7526 0.7488 1
Mn Mn43 1 0.4985 0.2489 0.4997 1
Mn Mn44 1 0.4992 0.7520 0.2521 1
Mn Mn45 1 0.4997 0.7429 1.0000 1
Mn Mn46 1 0.5012 0.7511 0.4988 1
Mn Mn47 1 0.5031 0.2506 0.2461 1
Mn Mn48 1 0.7455 0.5066 0.2530 1
Mn Mn49 1 0.7457 0.9971 0.0063 1
Mn Mn50 1 0.7472 0.0049 0.2526 1
Mn Mn51 1 0.7476 0.9984 0.4980 1
Mn Mn52 1 0.7530 0.4965 0.4983 1
Mn Mn53 1 0.9958 0.7533 0.7566 1
Mn Mn54 1 0.9958 0.7487 0.4988 1
Mn Mn55 1 0.9963 0.2589 0.9958 1
Al Al56 1 0.0451 0.2516 0.7462 1
Al Al57 1 0.2585 0.4978 0.0009 1
Al Al58 1 0.4857 0.2301 0.0043 1
Al Al59 1 0.5301 0.2705 0.7592 1
Al Al60 1 0.7162 0.9858 0.7347 1
Al Al61 1 0.7277 0.5183 0.7385 1
Al Al62 1 0.7729 0.5104 0.0185 1
Al Al63 1 0.9830 0.2330 0.5062 1
O O64 1 0.0141 0.2570 0.6320 1
O O65 1 0.0172 0.7485 0.6303 1
O O66 1 0.0411 0.7635 0.1259 1
O O67 1 0.0992 0.9005 0.7664 1
O O68 1 0.1007 0.4015 0.2667 1
O O69 1 0.1014 0.8997 0.4868 1
O O70 1 0.1036 0.8970 0.2721 1
O O71 1 0.1046 0.8949 0.9783 1
O O72 1 0.1116 0.3943 0.9845 1
O O73 1 0.1131 0.3959 0.7706 1
O O74 1 0.1370 0.1495 0.9748 1
O O75 1 0.1379 0.6373 0.4791 1
O O76 1 0.1408 0.1632 0.4874 1
O O77 1 0.1467 0.6465 0.7677 1
O O78 1 0.1475 0.6432 0.9871 1
O O79 1 0.1483 0.1443 0.2642 1
O O80 1 0.1495 0.6464 0.2691 1
O O81 1 0.1766 0.1533 0.7654 1
O O82 1 0.2025 0.0173 0.1236 1
O O83 1 0.2096 0.4970 0.6224 1
O O84 1 0.2164 0.0212 0.6266 1
O O85 1 0.2303 0.5029 0.1256 1
O O86 1 0.2775 0.4757 0.3768 1
O O87 1 0.2827 0.4992 0.8745 1
O O88 1 0.2827 0.9992 0.3755 1
O O89 1 0.2899 0.9887 0.8713 1
O O90 1 0.3503 0.8582 0.5205 1
O O91 1 0.3531 0.8551 0.2276 1
O O92 1 0.3538 0.3497 0.2301 1
O O93 1 0.3539 0.8588 0.0204 1
O O94 1 0.3558 0.8610 0.7213 1
O O95 1 0.3573 0.3571 0.5204 1
O O96 1 0.3730 0.3596 0.0104 1
O O97 1 0.3744 0.3594 0.7365 1
O O98 1 0.3862 0.1017 0.0200 1
O O99 1 0.3930 0.1099 0.5202 1
O O100 1 0.3966 0.6059 0.7240 1
O O101 1 0.3976 0.6035 0.0164 1
O O102 1 0.3996 0.1040 0.2296 1
O O103 1 0.3999 0.5994 0.2370 1
O O104 1 0.4004 0.6124 0.5185 1
O O105 1 0.4565 0.7438 0.3757 1
O O106 1 0.4586 0.7383 0.8718 1
O O107 1 0.4639 0.2397 0.3761 1
O O108 1 0.4825 0.2384 0.8739 1
O O109 1 0.5307 0.2467 0.6368 1
O O110 1 0.5418 0.7636 0.6228 1
O O111 1 0.5424 0.7513 0.1245 1
O O112 1 0.5424 0.2630 0.1201 1
O O113 1 0.5885 0.8992 0.7719 1
O O114 1 0.6026 0.8974 0.2708 1
O O115 1 0.6032 0.9001 0.4769 1
O O116 1 0.6052 0.3926 0.4828 1
O O117 1 0.6102 0.3909 0.2725 1
O O118 1 0.6161 0.8813 0.9744 1
O O119 1 0.6362 0.1391 0.9844 1
O O120 1 0.6422 0.6532 0.2723 1
O O121 1 0.6431 0.6535 0.7666 1
O O122 1 0.6439 0.3925 0.7833 1
O O123 1 0.6458 0.1484 0.2718 1
O O124 1 0.6472 0.1488 0.4844 1
O O125 1 0.6501 0.6461 0.4786 1
O O126 1 0.6543 0.5900 0.9624 1
O O127 1 0.6627 0.1363 0.7679 1
O O128 1 0.7092 0.0050 0.6210 1
O O129 1 0.7123 0.5000 0.6236 1
O O130 1 0.7129 0.0089 0.1319 1
O O131 1 0.7218 0.4888 0.1286 1
O O132 1 0.7910 0.9961 0.3778 1
O O133 1 0.7940 0.4808 0.3739 1
O O134 1 0.8368 0.3660 0.9859 1
O O135 1 0.8508 0.8933 0.7561 1
O O136 1 0.8517 0.8544 0.5200 1
O O137 1 0.8549 0.8560 0.0160 1
O O138 1 0.8573 0.8593 0.2319 1
O O139 1 0.8664 0.3602 0.5227 1
O O140 1 0.8821 0.5612 0.7576 1
O O141 1 0.8864 0.1167 0.2327 1
O O142 1 0.8866 0.1084 0.0020 1
O O143 1 0.8886 0.1003 0.5244 1
O O144 1 0.8923 0.6027 0.5205 1
O O145 1 0.8978 0.6022 0.2311 1
O O146 1 0.9011 0.6099 0.0227 1
O O147 1 0.9352 0.2109 0.8240 1
O O148 1 0.9611 0.7420 0.3742 1
O O149 1 0.9629 0.7375 0.8792 1
O O150 1 0.9677 0.2536 0.3820 1
O O151 1 0.9948 0.2824 0.1318 1
] | 0.074 | 0.071 | 0.0511 | 0.0714 |
MP | Na7Al11Si13(AgO12)4 | data_[Na7Al11Si13Ag4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.2060]
_cell_length_b [12.3807]
_cell_length_c [12.4593]
_cell_angle_alpha [89.5156]
_cell_angle_beta [89.8575]
_cell_angle_gamma [88.2625]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Al11Si13(AgO12)4]
_chemical_formula_sum '[Na7 Al11 Si13 Ag4 O48]'
_cell_volume [1881.8847]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0697 0.3464 0.2085 1
Na Na1 1 0.0908 0.3490 0.7698 1
Na Na2 1 0.3101 0.4986 0.9972 1
Na Na3 1 0.4777 0.7084 0.0009 1
Na Na4 1 0.7235 0.2556 0.0408 1
Na Na5 1 0.8667 0.5942 0.6162 1
Na Na6 1 0.8780 0.5826 0.3736 1
Al Al7 1 0.0652 0.5075 0.9939 1
Al Al8 1 0.0764 0.7507 0.9955 1
Al Al9 1 0.2243 0.2793 0.0029 1
Al Al10 1 0.4961 0.3093 0.9983 1
Al Al11 1 0.6683 0.5026 0.9999 1
Al Al12 1 0.7075 0.7737 0.0006 1
Al Al13 1 0.8550 0.4917 0.1710 1
Al Al14 1 0.8688 0.5000 0.8207 1
Al Al15 1 0.8733 0.7621 0.1812 1
Al Al16 1 0.8743 0.3088 0.6266 1
Al Al17 1 0.8781 0.3022 0.3705 1
Si Si18 1 0.0612 0.1166 0.6320 1
Si Si19 1 0.0653 0.1121 0.3753 1
Si Si20 1 0.2449 0.1225 0.8131 1
Si Si21 1 0.2470 0.1153 0.1908 1
Si Si22 1 0.2575 0.9422 0.0006 1
Si Si23 1 0.5047 0.1323 0.8126 1
Si Si24 1 0.5096 0.1268 0.1840 1
Si Si25 1 0.5108 0.9536 0.9979 1
Si Si26 1 0.6890 0.1194 0.6269 1
Si Si27 1 0.6905 0.1167 0.3743 1
Si Si28 1 0.8801 0.9402 0.6327 1
Si Si29 1 0.8813 0.7618 0.8182 1
Si Si30 1 0.8813 0.9335 0.3782 1
Ag Ag31 1 0.0641 0.9236 0.1855 1
Ag Ag32 1 0.6526 0.3536 0.2483 1
Ag Ag33 1 0.6736 0.3389 0.7863 1
Ag Ag34 1 0.9493 0.3213 0.9769 1
O O35 1 0.0005 0.4733 0.8719 1
O O36 1 0.0011 0.7784 0.1142 1
O O37 1 0.0955 0.1136 0.5035 1
O O38 1 0.1417 0.6219 0.0007 1
O O39 1 0.1596 0.4022 0.0108 1
O O40 1 0.1751 0.1055 0.7026 1
O O41 1 0.1800 0.0973 0.3045 1
O O42 1 0.1867 0.2238 0.8768 1
O O43 1 0.1871 0.8378 0.9958 1
O O44 1 0.1879 0.2148 0.1260 1
O O45 1 0.2320 0.0063 0.1167 1
O O46 1 0.2414 0.0187 0.8943 1
O O47 1 0.3591 0.3061 0.0028 1
O O48 1 0.3739 0.1448 0.7810 1
O O49 1 0.3779 0.1335 0.2150 1
O O50 1 0.3867 0.9053 0.0063 1
O O51 1 0.5244 0.0276 0.8898 1
O O52 1 0.5340 0.0233 0.1070 1
O O53 1 0.5396 0.4414 0.9917 1
O O54 1 0.5469 0.2367 0.8811 1
O O55 1 0.5499 0.2357 0.1181 1
O O56 1 0.5779 0.1186 0.7023 1
O O57 1 0.5817 0.1137 0.2954 1
O O58 1 0.5823 0.8469 0.9872 1
O O59 1 0.6494 0.1178 0.5002 1
O O60 1 0.6538 0.6412 0.0005 1
O O61 1 0.7351 0.4384 0.1133 1
O O62 1 0.7559 0.2267 0.3455 1
O O63 1 0.7561 0.2285 0.6528 1
O O64 1 0.7615 0.4487 0.9000 1
O O65 1 0.7658 0.8223 0.1147 1
O O66 1 0.7670 0.0127 0.6531 1
O O67 1 0.7737 0.0130 0.3538 1
O O68 1 0.7783 0.8081 0.8837 1
O O69 1 0.8526 0.6252 0.2100 1
O O70 1 0.8584 0.6365 0.7814 1
O O71 1 0.8686 0.4281 0.7000 1
O O72 1 0.8805 0.3550 0.4970 1
O O73 1 0.8825 0.4156 0.2883 1
O O74 1 0.8851 0.8272 0.6988 1
O O75 1 0.8856 0.9056 0.5061 1
O O76 1 0.8872 0.8222 0.3138 1
O O77 1 0.9699 0.4627 0.0913 1
O O78 1 0.9856 0.0134 0.6604 1
O O79 1 0.9930 0.0041 0.3481 1
O O80 1 0.9964 0.2299 0.6616 1
O O81 1 0.9975 0.2201 0.3371 1
O O82 1 0.9980 0.7681 0.8784 1
] | 0.558 | 0.164 | 0.2203 | 0.1348 |
MP | TlGaCl4 | data_[Tl4Ga4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0171]
_cell_length_b [7.2462]
_cell_length_c [9.6446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlGaCl4]
_chemical_formula_sum '[Tl4 Ga4 Cl16]'
_cell_volume [769.9495]
_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
[
Tl Tl0 4 0.1885 0.7500 0.3087 1
Ga Ga1 4 0.0653 0.7500 0.8139 1
Cl Cl2 8 0.0741 0.5026 0.6794 1
Cl Cl3 4 0.1068 0.2500 0.0723 1
Cl Cl4 4 0.2241 0.7500 0.9517 1
] | 4.29 | 0.0 | 0.635 | 0.0 |
MP | Ca3Si4(MoO7)2 | data_[Ca12Si16Mo8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
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 [17.5502]
_cell_length_b [7.8237]
_cell_length_c [10.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Si4(MoO7)2]
_chemical_formula_sum '[Ca12 Si16 Mo8 O56]'
_cell_volume [1175.3632]
_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 0.2017 0.0402 0.4642 1
Ca Ca1 4 0.0000 0.3339 0.2500 1
Si Si2 8 0.1292 0.3493 0.6497 1
Si Si3 8 0.1791 0.2909 0.1556 1
Mo Mo4 4 0.0000 0.0000 0.0000 1
Mo Mo5 4 0.0000 0.2052 0.7500 1
O O6 8 0.0580 0.4175 0.6907 1
O O7 8 0.0752 0.0057 0.7383 1
O O8 8 0.0890 0.7899 0.0068 1
O O9 8 0.1017 0.8250 0.5079 1
O O10 8 0.1697 0.4921 0.0928 1
O O11 8 0.1864 0.2893 0.3184 1
O O12 8 0.2227 0.2787 0.8182 1
] | 0.524 | 0.083 | 0.2114 | 0.0805 |
MP | VPH11O9 | data_[V4P4H44O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [12.2023]
_cell_length_b [12.2023]
_cell_length_c [6.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [VPH11O9]
_chemical_formula_sum '[V4 P4 H44 O36]'
_cell_volume [956.6430]
_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 0.1766 0.4540 0.0272 1
P P1 4 0.0898 0.4264 0.5253 1
H H2 4 0.0279 0.1027 0.4607 1
H H3 4 0.0433 0.2923 0.9066 1
H H4 4 0.0508 0.2735 0.3738 1
H H5 4 0.1022 0.1362 0.0760 1
H H6 4 0.1376 0.7182 0.3597 1
H H7 4 0.1424 0.7695 0.4239 1
H H8 4 0.1732 0.6607 0.9212 1
H H9 4 0.2958 0.6411 0.4092 1
H H10 4 0.2995 0.6360 0.9182 1
H H11 4 0.3471 0.6105 0.4338 1
H H12 4 0.4982 0.4999 0.3293 1
O O13 4 0.0200 0.5141 0.0280 1
O O14 4 0.0211 0.9498 0.8913 1
O O15 4 0.0607 0.2947 0.5191 1
O O16 4 0.0805 0.2958 0.0429 1
O O17 4 0.1525 0.1992 0.0354 1
O O18 4 0.1558 0.4393 0.7244 1
O O19 4 0.1598 0.4532 0.3365 1
O O20 4 0.2282 0.6150 0.9889 1
O O21 4 0.2991 0.3973 0.0424 1
] | 0.016 | 0.513 | 0.0153 | 0.3008 |
MP | Li2VCr(P2O7)2 | data_[Li4V2Cr2P8O28]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0235]
_cell_length_b [8.2208]
_cell_length_c [9.7373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2VCr(P2O7)2]
_chemical_formula_sum '[Li4 V2 Cr2 P8 O28]'
_cell_volume [532.4362]
_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 0.3228 0.8631 0.4119 1
Li Li1 2 0.3233 0.8631 0.9115 1
V V2 2 0.2711 0.4995 0.3919 1
Cr Cr3 2 0.2720 0.5000 0.8929 1
P P4 2 0.0856 0.2831 0.1055 1
P P5 2 0.0859 0.2848 0.6068 1
P P6 2 0.4771 0.1806 0.8004 1
P P7 2 0.4787 0.1797 0.2995 1
O O8 2 0.0805 0.4337 0.1979 1
O O9 2 0.0838 0.4348 0.6998 1
O O10 2 0.1154 0.6966 0.4351 1
O O11 2 0.1160 0.6932 0.9346 1
O O12 2 0.1456 0.3233 0.9730 1
O O13 2 0.1487 0.3232 0.4747 1
O O14 2 0.2465 0.1517 0.2027 1
O O15 2 0.2465 0.1518 0.7027 1
O O16 2 0.3933 0.6784 0.8015 1
O O17 2 0.3943 0.6797 0.3005 1
O O18 2 0.4816 0.5380 0.0929 1
O O19 2 0.4823 0.5371 0.5933 1
O O20 2 0.4907 0.3463 0.8761 1
O O21 2 0.4949 0.3441 0.3760 1
] | 2.22 | 0.001 | 0.4785 | 0.0024 |
MP | KTiH2S2O9 | data_[K2Ti2H4S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8005]
_cell_length_b [5.3242]
_cell_length_c [9.2996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTiH2S2O9]
_chemical_formula_sum '[K2 Ti2 H4 S4 O18]'
_cell_volume [378.9105]
_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 0.4310 0.2500 0.2845 1
Ti Ti1 2 0.0842 0.7500 0.7326 1
H H2 2 0.0314 0.2500 0.0044 1
H H3 2 0.1819 0.7500 0.0302 1
S S4 2 0.1651 0.7500 0.3882 1
S S5 2 0.3302 0.2500 0.8568 1
O O6 4 0.1106 0.5223 0.2934 1
O O7 4 0.2685 0.0221 0.7610 1
O O8 2 0.0671 0.7500 0.5104 1
O O9 2 0.0770 0.7500 0.9533 1
O O10 2 0.2490 0.2500 0.9870 1
O O11 2 0.3542 0.7500 0.4365 1
O O12 2 0.4797 0.7500 0.1112 1
] | 0.219 | 0.058 | 0.1156 | 0.061 |
MP | Dy3CuSnSe7 | data_[Dy6Cu2Sn2Se14]
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
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2254]
_cell_length_b [10.2254]
_cell_length_c [6.5193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Dy3CuSnSe7]
_chemical_formula_sum '[Dy6 Cu2 Sn2 Se14]'
_cell_volume [590.3213]
_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 6 0.1544 0.7969 0.8932 1
Cu Cu1 2 0.0000 0.0000 0.4993 1
Sn Sn2 2 0.3333 0.6667 0.3219 1
Se Se3 6 0.0780 0.5201 0.1386 1
Se Se4 6 0.1188 0.8536 0.4686 1
Se Se5 2 0.3333 0.6667 0.7142 1
] | 0.993 | 0.023 | 0.3136 | 0.0295 |
MP | CsMnVF6 | data_[Cs4Mn4V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5637]
_cell_length_b [7.6453]
_cell_length_c [10.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsMnVF6]
_chemical_formula_sum '[Cs4 Mn4 V4 F24]'
_cell_volume [627.8250]
_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 0.8709 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
V V2 4 0.2500 0.2500 0.2500 1
F F3 16 0.2038 0.0646 0.3707 1
F F4 4 0.0000 0.2500 0.1919 1
F F5 4 0.0000 0.2500 0.5771 1
] | 1.899 | 0.0 | 0.4438 | 0.0 |
MP | UO3 | data_[U2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.8060]
_cell_length_b [7.0178]
_cell_length_c [4.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U2 O6]'
_cell_volume [110.6966]
_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
[
U U0 2 0.0000 0.5000 0.0000 1
O O1 4 0.0000 0.1630 0.0000 1
O O2 2 0.0000 0.5000 0.5000 1
] | 0.468 | 0.197 | 0.1963 | 0.1543 |
MP | LiZnSb | data_[Li2Zn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4648]
_cell_length_b [4.4648]
_cell_length_c [7.2381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiZnSb]
_chemical_formula_sum '[Li2 Zn2 Sb2]'
_cell_volume [124.9563]
_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 0.1746 1
Zn Zn1 2 0.3333 0.6667 0.0119 1
Sb Sb2 2 0.3333 0.6667 0.3945 1
] | 0.406 | 0.0 | 0.1784 | 0.0 |
MP | Li2Fe(PO4)2 | data_[Li8Fe4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.1018]
_cell_length_b [4.7289]
_cell_length_c [13.9762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Fe(PO4)2]
_chemical_formula_sum '[Li8 Fe4 P8 O32]'
_cell_volume [595.3364]
_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 0.0062 0.0333 0.2441 1
Li Li1 4 0.3392 0.0187 0.3391 1
Fe Fe2 4 0.4934 0.4847 0.0090 1
P P3 4 0.1588 0.4908 0.8860 1
P P4 4 0.3391 0.0096 0.1167 1
O O5 4 0.0421 0.2521 0.8622 1
O O6 4 0.1068 0.3350 0.4690 1
O O7 4 0.1709 0.2957 0.3044 1
O O8 4 0.1772 0.1159 0.0876 1
O O9 4 0.3142 0.3514 0.9164 1
O O10 4 0.3556 0.1486 0.7126 1
O O11 4 0.3884 0.1718 0.5344 1
O O12 4 0.4395 0.2825 0.1263 1
] | 0.014 | 0.087 | 0.0138 | 0.0835 |
MP | V2Cd4(TeO5)3 | data_[V8Cd16Te12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4799]
_cell_length_b [16.3784]
_cell_length_c [16.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [V2Cd4(TeO5)3]
_chemical_formula_sum '[V8 Cd16 Te12 O60]'
_cell_volume [1497.6582]
_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 0.1917 0.7491 0.9387 1
V V1 4 0.2147 0.9169 0.4310 1
Cd Cd2 4 0.1745 0.5854 0.7702 1
Cd Cd3 4 0.1845 0.7538 0.2652 1
Cd Cd4 4 0.2389 0.5871 0.4154 1
Cd Cd5 4 0.2473 0.9133 0.7373 1
Te Te6 4 0.2029 0.9274 0.1061 1
Te Te7 4 0.2034 0.7498 0.6123 1
Te Te8 4 0.2292 0.5745 0.1190 1
O O9 4 0.0054 0.8663 0.4905 1
O O10 4 0.0096 0.3191 0.8251 1
O O11 4 0.0126 0.4922 0.3289 1
O O12 4 0.0300 0.0020 0.6299 1
O O13 4 0.0345 0.1747 0.1336 1
O O14 4 0.0399 0.9942 0.3735 1
O O15 4 0.0517 0.2093 0.4969 1
O O16 4 0.0596 0.6439 0.1900 1
O O17 4 0.0612 0.4779 0.6924 1
O O18 4 0.0642 0.0385 0.9914 1
O O19 4 0.0644 0.8221 0.8809 1
O O20 4 0.1453 0.1551 0.8715 1
O O21 4 0.1722 0.3155 0.1972 1
O O22 4 0.1863 0.1456 0.6868 1
O O23 4 0.1931 0.3292 0.3856 1
] | 1.854 | 0.0 | 0.4385 | 0.0 |
MP | Ag8Hg(AsO5)2 | data_[Ag16Hg2As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [6.1092]
_cell_length_b [6.1092]
_cell_length_c [22.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ag8Hg(AsO5)2]
_chemical_formula_sum '[Ag16 Hg2 As4 O20]'
_cell_volume [716.3648]
_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
[
Ag Ag0 6 0.0261 0.3750 0.8040 1
Ag Ag1 6 0.0407 0.6798 0.5498 1
Ag Ag2 2 0.3333 0.6667 0.4518 1
Ag Ag3 2 0.3333 0.6667 0.7079 1
Hg Hg4 2 0.3333 0.6667 0.1670 1
As As5 2 0.0000 0.0000 0.1769 1
As As6 2 0.0000 0.0000 0.4203 1
O O7 6 0.1354 0.3064 0.3946 1
O O8 6 0.1485 0.8416 0.6491 1
O O9 2 0.0000 0.0000 0.2552 1
O O10 2 0.0000 0.0000 0.4997 1
O O11 2 0.3333 0.6667 0.0723 1
O O12 2 0.3333 0.6667 0.2606 1
] | 0.048 | 0.094 | 0.0365 | 0.0886 |
MP | Li3V6O13 | data_[Li6V12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3100]
_cell_length_b [8.0054]
_cell_length_c [10.3757]
_cell_angle_alpha [90.0020]
_cell_angle_beta [100.0069]
_cell_angle_gamma [108.4864]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V6O13]
_chemical_formula_sum '[Li6 V12 O26]'
_cell_volume [488.6545]
_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 0.0106 0.2526 0.0311 1
Li Li1 2 0.1370 0.7844 0.4098 1
Li Li2 2 0.1377 0.2843 0.4126 1
V V3 2 0.1957 0.0488 0.6355 1
V V4 2 0.1957 0.5491 0.6350 1
V V5 2 0.3166 0.5792 0.9975 1
V V6 2 0.3171 0.0783 0.9991 1
V V7 2 0.4390 0.1098 0.3628 1
V V8 2 0.4391 0.6098 0.3625 1
O O9 2 0.1379 0.0347 0.4161 1
O O10 2 0.1382 0.5343 0.4162 1
O O11 2 0.2206 0.8051 0.6079 1
O O12 2 0.2214 0.3054 0.6087 1
O O13 2 0.2392 0.5606 0.8020 1
O O14 2 0.2413 0.0590 0.8020 1
O O15 2 0.3499 0.8382 0.9983 1
O O16 2 0.3541 0.3374 0.0023 1
O O17 2 0.3671 0.5904 0.1973 1
O O18 2 0.3671 0.0925 0.1987 1
O O19 2 0.4822 0.8704 0.4031 1
O O20 2 0.4825 0.3708 0.4032 1
O O21 1 0.0000 0.0000 0.0000 1
O O22 1 0.0000 0.5000 0.0000 1
] | 0.216 | 0.103 | 0.1144 | 0.095 |
MP | K2TbCuCl6 | data_[K8Tb4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3701]
_cell_length_b [10.3701]
_cell_length_c [10.3701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TbCuCl6]
_chemical_formula_sum '[K8 Tb4 Cu4 Cl24]'
_cell_volume [1115.2022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2548 1
] | 2.471 | 0.068 | 0.5029 | 0.069 |
MP | Pb(SN)2 | data_[Pb4S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4646]
_cell_length_b [7.8353]
_cell_length_c [12.5708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Pb(SN)2]
_chemical_formula_sum '[Pb4 S8 N8]'
_cell_volume [439.7420]
_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
[
Pb Pb0 4 0.1224 0.3543 0.8791 1
S S1 4 0.0659 0.9035 0.2739 1
S S2 4 0.1172 0.9249 0.9416 1
N N3 4 0.0123 0.1033 0.9808 1
N N4 4 0.1728 0.0793 0.3410 1
] | 1.171 | 0.5 | 0.3444 | 0.2957 |
MP | Li2CrCoO4 | data_[Li8Cr4Co4O16]
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 [Imma]
_cell_length_a [5.8990]
_cell_length_b [5.9130]
_cell_length_c [8.3817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2CrCoO4]
_chemical_formula_sum '[Li8 Cr4 Co4 O16]'
_cell_volume [292.3581]
_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
Li Li1 4 0.2500 0.2500 0.7500 1
Cr Cr2 4 0.2500 0.2500 0.2500 1
Co Co3 4 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.0151 0.2572 1
O O5 8 0.2405 0.2500 0.4909 1
] | 0.63 | 0.075 | 0.238 | 0.0745 |
MP | GaPH11C3Cl | data_[Ga2P2H22C6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6624]
_cell_length_b [7.6754]
_cell_length_c [10.2615]
_cell_angle_alpha [89.9588]
_cell_angle_beta [89.9792]
_cell_angle_gamma [65.0138]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaPH11C3Cl]
_chemical_formula_sum '[Ga2 P2 H22 C6 Cl2]'
_cell_volume [475.6267]
_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
[
Ga Ga0 2 0.2973 0.6374 0.7498 1
P P1 2 0.3628 0.3002 0.7498 1
H H2 2 0.0669 0.3126 0.6083 1
H H3 2 0.0670 0.3133 0.8919 1
H H4 2 0.1936 0.7290 0.8837 1
H H5 2 0.1936 0.7296 0.6160 1
H H6 2 0.2596 0.8133 0.1738 1
H H7 2 0.2712 0.8502 0.3447 1
H H8 2 0.2856 0.0759 0.8833 1
H H9 2 0.2857 0.0753 0.6167 1
H H10 2 0.3167 0.2563 0.5188 1
H H11 2 0.3169 0.2565 0.9812 1
H H12 2 0.3176 0.0079 0.2320 1
C C13 2 0.2476 0.2287 0.6099 1
C C14 2 0.2476 0.2293 0.8902 1
C C15 2 0.3431 0.8591 0.2498 1
Cl Cl16 2 0.3485 0.3849 0.2498 1
] | 4.855 | 0.079 | 0.6658 | 0.0775 |
MP | V2Te2O9 | data_[V16Te16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [6.9645]
_cell_length_b [28.7613]
_cell_length_c [7.2877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [V2Te2O9]
_chemical_formula_sum '[V16 Te16 O72]'
_cell_volume [1459.7694]
_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
[
V V0 16 0.0516 0.3411 0.2009 1
Te Te1 16 0.0704 0.2981 0.7465 1
O O2 16 0.0071 0.4037 0.9941 1
O O3 16 0.0193 0.1943 0.4900 1
O O4 16 0.0369 0.3923 0.3743 1
O O5 16 0.1051 0.2981 0.3395 1
O O6 8 0.0000 0.0000 0.5775 1
] | 2.524 | 0.007 | 0.5078 | 0.0115 |
MP | CsSrCl3 | data_[Cs6Sr6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.0945]
_cell_length_b [8.0945]
_cell_length_c [19.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [CsSrCl3]
_chemical_formula_sum '[Cs6 Sr6 Cl18]'
_cell_volume [1106.8199]
_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
[
Cs Cs0 6 0.0000 0.0000 0.2328 1
Sr Sr1 6 0.0000 0.0000 0.4935 1
Cl Cl2 18 0.0079 0.4360 0.7484 1
] | 5.287 | 0.004 | 0.6871 | 0.0073 |
MP | Ca2NbCrO6 | data_[Ca4Nb2Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4728]
_cell_length_b [5.5867]
_cell_length_c [9.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2NbCrO6]
_chemical_formula_sum '[Ca4 Nb2 Cr2 O12]'
_cell_volume [238.8325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2612 0.0461 0.7515 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1631 0.0255 0.2495 1
O O4 4 0.2500 0.7062 0.0466 1
O O5 4 0.3395 0.2056 0.0435 1
] | 2.764 | 0.0 | 0.5289 | 0.0 |
MP | Sr3CaO4 | data_[Sr3Ca1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1286]
_cell_length_b [5.1286]
_cell_length_c [5.1286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3CaO4]
_chemical_formula_sum '[Sr3 Ca1 O4]'
_cell_volume [134.8987]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
] | 3.294 | 0.034 | 0.5706 | 0.0402 |
MP | KNaSnF6 | data_[K4Na4Sn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.0306]
_cell_length_b [6.0986]
_cell_length_c [8.2817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KNaSnF6]
_chemical_formula_sum '[K4 Na4 Sn4 F24]'
_cell_volume [607.6217]
_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 0.0422 0.5376 0.2555 1
Na Na1 4 0.1488 0.0529 0.5011 1
Sn Sn2 4 0.1370 0.0486 0.9997 1
F F3 4 0.0086 0.7906 0.5363 1
F F4 4 0.0434 0.7791 0.9581 1
F F5 4 0.1275 0.1465 0.7698 1
F F6 4 0.1411 0.9516 0.2310 1
F F7 4 0.2096 0.3306 0.0633 1
F F8 4 0.2181 0.3991 0.4553 1
] | 5.171 | 0.0 | 0.6816 | 0.0 |
MP | Sn2P2O7 | data_[Sn8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.9861]
_cell_length_b [7.0439]
_cell_length_c [13.0177]
_cell_angle_alpha [83.3333]
_cell_angle_beta [89.9699]
_cell_angle_gamma [89.9930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2P2O7]
_chemical_formula_sum '[Sn8 P8 O28]'
_cell_volume [636.2617]
_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
[
Sn Sn0 2 0.0900 0.7905 0.1357 1
Sn Sn1 2 0.2546 0.1790 0.3504 1
Sn Sn2 2 0.3330 0.8025 0.8618 1
Sn Sn3 2 0.3395 0.3813 0.6227 1
P P4 2 0.1674 0.3031 0.0845 1
P P5 2 0.1839 0.7006 0.4121 1
P P6 2 0.2319 0.9006 0.5996 1
P P7 2 0.4236 0.2924 0.9004 1
O O8 2 0.0024 0.1872 0.0412 1
O O9 2 0.0078 0.6325 0.3590 1
O O10 2 0.0872 0.9217 0.6851 1
O O11 2 0.0883 0.4729 0.1337 1
O O12 2 0.1112 0.7902 0.5154 1
O O13 2 0.2948 0.3913 0.9858 1
O O14 2 0.2963 0.1364 0.8611 1
O O15 2 0.2985 0.0915 0.5394 1
O O16 2 0.2993 0.8584 0.3462 1
O O17 2 0.3013 0.1708 0.1549 1
O O18 2 0.3218 0.5344 0.4515 1
O O19 2 0.3972 0.7956 0.0406 1
O O20 2 0.4006 0.7698 0.6379 1
O O21 2 0.4700 0.4565 0.8192 1
] | 3.173 | 0.037 | 0.5616 | 0.0429 |
MP | BaCl2O11 | data_[Ba2Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.8352]
_cell_length_b [6.8352]
_cell_length_c [11.4568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BaCl2O11]
_chemical_formula_sum '[Ba2 Cl4 O22]'
_cell_volume [463.5471]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.3333 0.6667 0.0386 1
O O2 12 0.1771 0.7376 0.0834 1
O O3 6 0.0492 0.9083 0.7500 1
O O4 4 0.3333 0.6667 0.9125 1
] | 1.401 | 0.624 | 0.3797 | 0.3413 |
MP | Ba3SrSb2O9 | data_[Ba6Sr2Sb4O18]
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
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 [6.1729]
_cell_length_b [6.1803]
_cell_length_c [15.3747]
_cell_angle_alpha [91.1403]
_cell_angle_beta [91.8890]
_cell_angle_gamma [119.4192]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3SrSb2O9]
_chemical_formula_sum '[Ba6 Sr2 Sb4 O18]'
_cell_volume [510.1978]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0204 0.9980 0.7496 1
Ba Ba1 2 0.3190 0.6474 0.4068 1
Ba Ba2 2 0.3440 0.6692 0.0972 1
Sr Sr3 1 0.0000 0.0000 0.0000 1
Sr Sr4 1 0.0000 0.0000 0.5000 1
Sb Sb5 2 0.3009 0.6396 0.8439 1
Sb Sb6 2 0.3632 0.6948 0.6568 1
O O7 2 0.0509 0.5361 0.7292 1
O O8 2 0.0989 0.3066 0.8887 1
O O9 2 0.1059 0.7737 0.8976 1
O O10 2 0.2239 0.4197 0.5687 1
O O11 2 0.2595 0.9072 0.5958 1
O O12 2 0.3009 0.1469 0.3871 1
O O13 2 0.4306 0.2448 0.0655 1
O O14 2 0.4642 0.5082 0.7530 1
O O15 2 0.4835 0.9468 0.7683 1
] | 3.146 | 0.0 | 0.5595 | 0.0 |
MP | Cs2H6CO6 | data_[Cs4H12C2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2/c]
_cell_length_a [6.6530]
_cell_length_b [6.8187]
_cell_length_c [8.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Cs2H6CO6]
_chemical_formula_sum '[Cs4 H12 C2 O12]'
_cell_volume [406.1158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2454 0.1537 0.5743 1
H H1 4 0.1194 0.2766 0.2456 1
H H2 4 0.2706 0.3423 0.0285 1
H H3 4 0.2771 0.3960 0.8563 1
C C4 2 0.5000 0.3290 0.2500 1
O O5 4 0.2396 0.2898 0.9273 1
O O6 4 0.3334 0.4279 0.2220 1
O O7 2 0.0000 0.1880 0.2500 1
O O8 2 0.5000 0.1411 0.2500 1
] | 4.051 | 0.0 | 0.6209 | 0.0 |
MP | LiAlPHO5 | data_[Li2Al2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0926]
_cell_length_b [5.2617]
_cell_length_c [7.1130]
_cell_angle_alpha [106.7478]
_cell_angle_beta [109.2196]
_cell_angle_gamma [97.9144]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAlPHO5]
_chemical_formula_sum '[Li2 Al2 P2 H2 O10]'
_cell_volume [166.5438]
_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 0.2500 0.6060 0.6868 1
Al Al1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3272 0.6431 0.2652 1
H H4 2 0.3379 0.0708 0.8475 1
O O5 2 0.1254 0.6764 0.3899 1
O O6 2 0.1360 0.9577 0.7744 1
O O7 2 0.2639 0.7925 0.1038 1
O O8 2 0.3025 0.3343 0.1585 1
O O9 2 0.3551 0.2402 0.5774 1
] | 5.729 | 0.005 | 0.7074 | 0.0088 |
MP | Cs3CoF6 | data_[Cs12Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5682]
_cell_length_b [9.5682]
_cell_length_c [9.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3CoF6]
_chemical_formula_sum '[Cs12 Co4 F24]'
_cell_volume [875.9708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2034 1
] | 2.912 | 0.0 | 0.5412 | 0.0 |
MP | SmCO4 | data_[Sm18C18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [12.4213]
_cell_length_b [12.4213]
_cell_length_c [9.8276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [SmCO4]
_chemical_formula_sum '[Sm18 C18 O72]'
_cell_volume [1313.1361]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.2140 0.4337 0.2467 1
Sm Sm1 6 0.2295 0.1134 0.2575 1
Sm Sm2 6 0.5461 0.4431 0.2481 1
C C3 3 0.0204 0.1939 0.0000 1
C C4 3 0.0900 0.2027 0.5000 1
C C5 3 0.1371 0.5044 0.0000 1
C C6 3 0.1374 0.6464 0.5000 1
C C7 3 0.4672 0.3015 0.5000 1
C C8 3 0.4751 0.1692 0.0000 1
O O9 6 0.0023 0.6742 0.1925 1
O O10 6 0.0702 0.2440 0.1154 1
O O11 6 0.0835 0.8511 0.3849 1
O O12 6 0.0894 0.5964 0.3842 1
O O13 6 0.0899 0.5073 0.1159 1
O O14 6 0.3404 0.0020 0.3091 1
O O15 6 0.4180 0.2515 0.3847 1
O O16 6 0.4276 0.1715 0.1163 1
O O17 3 0.1727 0.0303 0.5000 1
O O18 3 0.1775 0.0858 0.0000 1
O O19 3 0.2359 0.4931 0.0000 1
O O20 3 0.2385 0.7548 0.5000 1
O O21 3 0.5683 0.4087 0.5000 1
O O22 3 0.5748 0.1594 0.0000 1
O O23 2 0.0000 0.0000 0.2473 1
O O24 2 0.3333 0.6667 0.2507 1
O O25 2 0.6667 0.3333 0.2542 1
] | 0.048 | 0.008 | 0.0365 | 0.0128 |
MP | Nd2Zr8O19 | data_[Nd2Zr8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5850]
_cell_length_b [3.7182]
_cell_length_c [26.3370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd2Zr8O19]
_chemical_formula_sum '[Nd2 Zr8 O19]'
_cell_volume [351.0662]
_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 0.0000 0.5000 0.9915 1
Nd Nd1 1 0.5000 0.0000 0.1128 1
Zr Zr2 1 0.0000 0.5000 0.2123 1
Zr Zr3 1 0.0000 0.5000 0.4066 1
Zr Zr4 1 0.0000 0.5000 0.6006 1
Zr Zr5 1 0.0000 0.5000 0.7954 1
Zr Zr6 1 0.5000 0.0000 0.3095 1
Zr Zr7 1 0.5000 0.0000 0.5035 1
Zr Zr8 1 0.5000 0.0000 0.6980 1
Zr Zr9 1 0.5000 0.0000 0.8927 1
O O10 1 0.0000 0.0000 0.0425 1
O O11 1 0.0000 0.0000 0.1674 1
O O12 1 0.0000 0.0000 0.2610 1
O O13 1 0.0000 0.0000 0.3584 1
O O14 1 0.0000 0.0000 0.4523 1
O O15 1 0.0000 0.0000 0.5498 1
O O16 1 0.0000 0.0000 0.6444 1
O O17 1 0.0000 0.0000 0.7424 1
O O18 1 0.0000 0.0000 0.8379 1
O O19 1 0.0000 0.0000 0.9363 1
O O20 1 0.5000 0.5000 0.1540 1
O O21 1 0.5000 0.5000 0.2548 1
O O22 1 0.5000 0.5000 0.3523 1
O O23 1 0.5000 0.5000 0.4525 1
O O24 1 0.5000 0.5000 0.5489 1
O O25 1 0.5000 0.5000 0.6490 1
O O26 1 0.5000 0.5000 0.7453 1
O O27 1 0.5000 0.5000 0.8452 1
O O28 1 0.5000 0.5000 0.9405 1
] | 2.329 | 0.144 | 0.4893 | 0.1224 |
MP | K2FeCl5O | data_[K8Fe4Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7241]
_cell_length_b [9.5682]
_cell_length_c [7.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2FeCl5O]
_chemical_formula_sum '[K8 Fe4 Cl20 O4]'
_cell_volume [927.4873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1358 0.0003 0.1808 1
Fe Fe1 4 0.1139 0.7500 0.6990 1
Cl Cl2 8 0.1001 0.5071 0.6777 1
Cl Cl3 4 0.0077 0.7500 0.9760 1
Cl Cl4 4 0.2309 0.7500 0.4401 1
Cl Cl5 4 0.2441 0.7500 0.9050 1
O O6 4 0.0127 0.7500 0.5422 1
] | 0.361 | 0.219 | 0.1647 | 0.1667 |
MP | K2U(MoO4)3 | data_[K8U4Mo12O48]
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
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 [17.9688]
_cell_length_b [12.3093]
_cell_length_c [5.2949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2U(MoO4)3]
_chemical_formula_sum '[K8 U4 Mo12 O48]'
_cell_volume [1140.2088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1665 0.1231 0.9196 1
U U1 4 0.0000 0.3745 0.7500 1
Mo Mo2 8 0.1545 0.3983 0.3865 1
Mo Mo3 4 0.0000 0.1495 0.2500 1
O O4 8 0.0413 0.2330 0.0244 1
O O5 8 0.0702 0.4585 0.1306 1
O O6 8 0.0739 0.0670 0.4251 1
O O7 8 0.1028 0.3207 0.5918 1
O O8 8 0.2058 0.3018 0.2561 1
O O9 8 0.2180 0.4787 0.6231 1
] | 0.027 | 0.098 | 0.0232 | 0.0914 |
MP | Li2CoBO4 | data_[Li8Co4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6206]
_cell_length_b [5.7957]
_cell_length_c [4.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CoBO4]
_chemical_formula_sum '[Li8 Co4 B4 O16]'
_cell_volume [293.9441]
_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 0.0834 0.5013 0.2010 1
Co Co1 4 0.1757 0.7500 0.6925 1
B B2 4 0.1686 0.2500 0.6875 1
O O3 8 0.1001 0.0371 0.7830 1
O O4 4 0.1701 0.2500 0.3781 1
O O5 4 0.1994 0.7500 0.2993 1
] | 1.48 | 0.086 | 0.3909 | 0.0827 |
MP | AgP15 | data_[Ag2P30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2879]
_cell_length_b [9.2141]
_cell_length_c [11.5511]
_cell_angle_alpha [101.1628]
_cell_angle_beta [96.5219]
_cell_angle_gamma [108.3902]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgP15]
_chemical_formula_sum '[Ag2 P30]'
_cell_volume [709.3204]
_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
[
Ag Ag0 2 0.3258 0.7275 0.4971 1
P P1 2 0.0066 0.8203 0.8960 1
P P2 2 0.0359 0.0052 0.3462 1
P P3 2 0.0528 0.4333 0.1859 1
P P4 2 0.0989 0.2197 0.7909 1
P P5 2 0.1400 0.4508 0.3757 1
P P6 2 0.2116 0.1217 0.2258 1
P P7 2 0.2340 0.9216 0.6503 1
P P8 2 0.2681 0.3117 0.6582 1
P P9 2 0.2945 0.9243 0.8459 1
P P10 2 0.3230 0.5033 0.1051 1
P P11 2 0.3274 0.1724 0.9218 1
P P12 2 0.3738 0.3509 0.3565 1
P P13 2 0.3994 0.7610 0.1530 1
P P14 2 0.4520 0.5453 0.7732 1
P P15 2 0.4611 0.1648 0.6528 1
] | 1.213 | 0.016 | 0.3511 | 0.0221 |
MP | Dy2MnCoO6 | data_[Dy4Mn2Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2857]
_cell_length_b [5.6550]
_cell_length_c [10.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2MnCoO6]
_chemical_formula_sum '[Dy4 Mn2 Co2 O12]'
_cell_volume [233.1955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1881 0.0900 0.7418 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Co Co2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1344 0.1796 0.4162 1
O O4 4 0.2633 0.7217 0.4210 1
O O5 4 0.2832 0.0225 0.1940 1
] | 0.392 | 0.197 | 0.1742 | 0.1543 |
MP | SiO2 | data_[Si16O32]
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 [Cmcm]
_cell_length_a [9.6471]
_cell_length_b [10.4297]
_cell_length_c [9.0572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [911.3089]
_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
[
Si Si0 16 0.1645 0.1344 0.0749 1
O O1 8 0.0000 0.1588 0.0473 1
O O2 8 0.1989 0.1289 0.2500 1
O O3 8 0.2122 0.0000 0.0000 1
O O4 8 0.2500 0.2500 0.0000 1
] | 5.395 | 0.019 | 0.6922 | 0.0254 |
MP | Eu(InSe2)2 | data_[Eu4In8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.8810]
_cell_length_b [11.2018]
_cell_length_c [11.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Eu(InSe2)2]
_chemical_formula_sum '[Eu4 In8 Se16]'
_cell_volume [868.3200]
_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
[
Eu Eu0 4 0.0000 0.5000 0.2500 1
In In1 8 0.0008 0.2297 0.0000 1
Se Se2 8 0.2178 0.4253 0.5000 1
Se Se3 8 0.2500 0.2500 0.1773 1
] | 0.079 | 0.002 | 0.0537 | 0.0042 |
MP | Li9Mn7Cr12O48 | data_[Li9Mn7Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1480]
_cell_length_b [10.3579]
_cell_length_c [17.4345]
_cell_angle_alpha [90.1250]
_cell_angle_beta [90.5151]
_cell_angle_gamma [90.1996]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Mn7Cr12O48]
_chemical_formula_sum '[Li9 Mn7 Cr12 O48]'
_cell_volume [929.5970]
_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 0.2432 0.4240 0.9689 1
Li Li1 1 0.2449 0.7474 0.3023 1
Li Li2 1 0.2547 0.5776 0.4705 1
Li Li3 1 0.2589 0.2550 0.7990 1
Li Li4 1 0.4026 0.7484 0.7506 1
Li Li5 1 0.5978 0.2520 0.2494 1
Li Li6 1 0.7402 0.7460 0.2023 1
Li Li7 1 0.7447 0.0778 0.5303 1
Li Li8 1 0.7559 0.2495 0.6985 1
Mn Mn9 1 0.0966 0.2510 0.2519 1
Mn Mn10 1 0.2480 0.0801 0.9709 1
Mn Mn11 1 0.2505 0.9279 0.4743 1
Mn Mn12 1 0.7497 0.9214 0.0292 1
Mn Mn13 1 0.7501 0.4316 0.5251 1
Mn Mn14 1 0.7507 0.5707 0.0271 1
Mn Mn15 1 0.9035 0.7495 0.7481 1
Cr Cr16 1 0.2181 0.4716 0.6539 1
Cr Cr17 1 0.2198 0.7496 0.9440 1
Cr Cr18 1 0.2226 0.0272 0.6563 1
Cr Cr19 1 0.2771 0.5297 0.1549 1
Cr Cr20 1 0.2773 0.9708 0.1564 1
Cr Cr21 1 0.2808 0.2511 0.4448 1
Cr Cr22 1 0.7195 0.7497 0.5551 1
Cr Cr23 1 0.7221 0.0293 0.8441 1
Cr Cr24 1 0.7256 0.4719 0.8439 1
Cr Cr25 1 0.7783 0.5274 0.3449 1
Cr Cr26 1 0.7785 0.9717 0.3451 1
Cr Cr27 1 0.7800 0.2496 0.0565 1
O O28 1 0.0433 0.2487 0.9991 1
O O29 1 0.0468 0.6058 0.3696 1
O O30 1 0.0557 0.8932 0.3726 1
O O31 1 0.0928 0.3770 0.4654 1
O O32 1 0.0959 0.0033 0.0765 1
O O33 1 0.0976 0.4964 0.0767 1
O O34 1 0.0980 0.8766 0.2091 1
O O35 1 0.1015 0.6256 0.2083 1
O O36 1 0.1058 0.1205 0.4654 1
O O37 1 0.1498 0.7499 0.8504 1
O O38 1 0.1556 0.8884 0.7033 1
O O39 1 0.1562 0.6090 0.7011 1
O O40 1 0.3405 0.3905 0.2019 1
O O41 1 0.3408 0.1100 0.2030 1
O O42 1 0.3456 0.2512 0.3510 1
O O43 1 0.3919 0.3756 0.7074 1
O O44 1 0.4007 0.9935 0.5768 1
O O45 1 0.4009 0.5051 0.5773 1
O O46 1 0.4017 0.8818 0.9654 1
O O47 1 0.4062 0.1212 0.7098 1
O O48 1 0.4063 0.6238 0.9656 1
O O49 1 0.4491 0.1083 0.8699 1
O O50 1 0.4523 0.7536 0.4980 1
O O51 1 0.4543 0.3956 0.8690 1
O O52 1 0.5506 0.8921 0.1306 1
O O53 1 0.5531 0.2577 0.5027 1
O O54 1 0.5535 0.6072 0.1286 1
O O55 1 0.5934 0.1190 0.0354 1
O O56 1 0.5939 0.6204 0.2918 1
O O57 1 0.5977 0.0042 0.4227 1
O O58 1 0.5984 0.3776 0.0357 1
O O59 1 0.6008 0.4926 0.4259 1
O O60 1 0.6039 0.8757 0.2908 1
O O61 1 0.6543 0.7507 0.6488 1
O O62 1 0.6587 0.8903 0.7976 1
O O63 1 0.6594 0.6111 0.7967 1
O O64 1 0.8434 0.3898 0.2976 1
O O65 1 0.8441 0.1095 0.2981 1
O O66 1 0.8525 0.2491 0.1504 1
O O67 1 0.8958 0.6154 0.5341 1
O O68 1 0.9030 0.9950 0.9243 1
O O69 1 0.9037 0.1235 0.7925 1
O O70 1 0.9039 0.3767 0.7903 1
O O71 1 0.9042 0.5060 0.9231 1
O O72 1 0.9094 0.8753 0.5337 1
O O73 1 0.9365 0.3926 0.6243 1
O O74 1 0.9510 0.7486 0.0025 1
O O75 1 0.9540 0.1054 0.6310 1
] | 0.054 | 0.097 | 0.04 | 0.0907 |
MP | CuSi7N10 | data_[Cu2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6990]
_cell_length_b [6.9102]
_cell_length_c [9.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CuSi7N10]
_chemical_formula_sum '[Cu2 Si14 N20]'
_cell_volume [435.9390]
_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
[
Si Si0 2 0.1134 0.4002 0.0739 1
Si Si1 2 0.2994 0.3790 0.3822 1
Si Si2 2 0.3514 0.0191 0.0215 1
Si Si3 2 0.4841 0.3674 0.6863 1
Si Si4 2 0.5441 0.0185 0.3237 1
Si Si5 2 0.6574 0.3624 0.9897 1
Si Si6 2 0.8458 0.3820 0.3094 1
Cu Cu7 2 0.9741 0.0949 0.1849 1
N N8 2 0.0755 0.4319 0.4347 1
N N9 2 0.1528 0.1585 0.0470 1
N N10 2 0.2875 0.4943 0.2231 1
N N11 2 0.3246 0.1321 0.3691 1
N N12 2 0.4500 0.1209 0.6718 1
N N13 2 0.4960 0.4599 0.5219 1
N N14 2 0.5542 0.1373 0.9690 1
N N15 2 0.6980 0.4183 0.8233 1
N N16 2 0.7539 0.1513 0.3083 1
N N17 2 0.8803 0.3845 0.1294 1
] | 0.272 | 0.193 | 0.1351 | 0.152 |
MP | Cd(HO)2 | data_[Cd1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5871]
_cell_length_b [3.5871]
_cell_length_c [4.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cd(HO)2]
_chemical_formula_sum '[Cd1 H2 O2]'
_cell_volume [52.3131]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.4453 1
O O2 2 0.3333 0.6667 0.2369 1
] | 1.637 | 0.005 | 0.4119 | 0.0088 |
MP | DyBO3 | data_[Dy4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.6711]
_cell_length_b [6.7590]
_cell_length_c [4.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [DyBO3]
_chemical_formula_sum '[Dy4 B4 O12]'
_cell_volume [241.0741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0525 1
B B1 4 0.2500 0.3717 0.1302 1
O O2 8 0.1036 0.3294 0.0042 1
O O3 4 0.2500 0.4674 0.4250 1
] | 4.514 | 0.06 | 0.6476 | 0.0626 |
MP | AlAgO2 | data_[Al2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9187]
_cell_length_b [2.9187]
_cell_length_c [12.3947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlAgO2]
_chemical_formula_sum '[Al2 Ag2 O4]'
_cell_volume [91.4447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4226 1
] | 1.409 | 0.0 | 0.3808 | 0.0 |
MP | NaPO4 | data_[Na4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6567]
_cell_length_b [6.7468]
_cell_length_c [9.2599]
_cell_angle_alpha [100.8529]
_cell_angle_beta [98.7456]
_cell_angle_gamma [109.4577]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaPO4]
_chemical_formula_sum '[Na4 P4 O16]'
_cell_volume [374.6078]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1288 0.5373 0.8545 1
Na Na1 2 0.3508 0.6852 0.6021 1
P P2 2 0.0687 0.0023 0.7700 1
P P3 2 0.2782 0.2472 0.0870 1
O O4 2 0.0685 0.1900 0.7028 1
O O5 2 0.0945 0.8039 0.6822 1
O O6 2 0.1531 0.3912 0.0654 1
O O7 2 0.1571 0.0657 0.1726 1
O O8 2 0.2601 0.0893 0.9250 1
O O9 2 0.2675 0.3057 0.5294 1
O O10 2 0.4678 0.9367 0.4360 1
O O11 2 0.4858 0.6594 0.8318 1
] | 0.09 | 0.531 | 0.0594 | 0.3076 |
MP | Ba3Sr(HgO2)4 | data_[Ba9Sr3Hg12O24]
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
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [6.8543]
_cell_length_b [6.8543]
_cell_length_c [25.3977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ba3Sr(HgO2)4]
_chemical_formula_sum '[Ba9 Sr3 Hg12 O24]'
_cell_volume [1033.3661]
_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 2 0.3333 0.6667 0.0168 1
Ba Ba1 2 0.3333 0.6667 0.2335 1
Ba Ba2 2 0.3333 0.6667 0.5165 1
Ba Ba3 2 0.3333 0.6667 0.7332 1
Ba Ba4 1 0.0000 0.0000 0.0000 1
Sr Sr5 2 0.0000 0.0000 0.2501 1
Sr Sr6 1 0.0000 0.0000 0.5000 1
Hg Hg7 6 0.1698 0.8301 0.3750 1
Hg Hg8 6 0.1704 0.8269 0.8742 1
O O9 6 0.0369 0.6865 0.9447 1
O O10 6 0.0371 0.3341 0.8032 1
O O11 6 0.0382 0.3348 0.3035 1
O O12 6 0.0383 0.7035 0.4465 1
] | 2.204 | 0.07 | 0.4768 | 0.0706 |
MP | Li2VF4 | data_[Li4V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.9124]
_cell_length_b [8.7202]
_cell_length_c [3.1363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li4 V2 F8]'
_cell_volume [161.6964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.2396 0.0000 1
F F3 4 0.2338 0.0000 0.5000 1
] | 2.852 | 0.092 | 0.5363 | 0.0871 |
MP | PbWO4 | data_[Pb8W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4958]
_cell_length_b [7.1806]
_cell_length_c [14.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PbWO4]
_chemical_formula_sum '[Pb8 W8 O32]'
_cell_volume [691.8009]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0151 0.7032 0.8460 1
Pb Pb1 4 0.4805 0.5393 0.3544 1
W W2 4 0.0024 0.1673 0.9187 1
W W3 4 0.4338 0.5422 0.0867 1
O O4 4 0.1394 0.0767 0.0814 1
O O5 4 0.1522 0.7480 0.2156 1
O O6 4 0.1674 0.1217 0.4763 1
O O7 4 0.1785 0.0159 0.8965 1
O O8 4 0.2228 0.7299 0.0511 1
O O9 4 0.3524 0.1913 0.3305 1
O O10 4 0.4099 0.0843 0.6874 1
O O11 4 0.4128 0.6419 0.9443 1
] | 3.054 | 0.044 | 0.5525 | 0.0492 |
MP | VBO4 | data_[V2B2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [I-4]
_cell_length_a [4.8820]
_cell_length_b [4.8820]
_cell_length_c [7.3438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [VBO4]
_chemical_formula_sum '[V2 B2 O8]'
_cell_volume [175.0308]
_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 0.0000 0.0000 0.0000 1
B B1 2 0.0000 0.5000 0.7500 1
O O2 8 0.1008 0.7259 0.8647 1
] | 2.625 | 0.0 | 0.5169 | 0.0 |
MP | In7Te10 | data_[In42Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [15.2637]
_cell_length_b [15.2637]
_cell_length_c [19.3334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [In7Te10]
_chemical_formula_sum '[In42 Te60]'
_cell_volume [3900.8415]
_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
[
In In0 18 0.0003 0.4213 0.2487 1
In In1 18 0.0845 0.1953 0.7699 1
In In2 6 0.0000 0.0000 0.4267 1
Te Te3 18 0.0305 0.4636 0.8977 1
Te Te4 18 0.0451 0.8515 0.6299 1
Te Te5 9 0.0000 0.1638 0.0000 1
Te Te6 9 0.0000 0.5984 0.5000 1
Te Te7 6 0.0000 0.0000 0.1645 1
] | 0.822 | 0.0 | 0.2805 | 0.0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.