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 | MnFeH4NF6 | data_[Mn8Fe8H32N8F48]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [10.8285]
_cell_length_b [8.1078]
_cell_length_c [13.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [MnFeH4NF6]
_chemical_formula_sum '[Mn8 Fe8 H32 N8 F48]'
_cell_volume [1145.5781]
_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 4 0.1857 0.2437 0.1204 1
Mn Mn1 4 0.3210 0.7205 0.3795 1
Fe Fe2 4 0.1683 0.7460 0.1120 1
Fe Fe3 4 0.3220 0.2448 0.4020 1
H H4 4 0.0495 0.0817 0.3883 1
H H5 4 0.0511 0.0809 0.9149 1
H H6 4 0.0590 0.5658 0.3241 1
H H7 4 0.0611 0.5645 0.7970 1
H H8 4 0.3576 0.5975 0.0162 1
H H9 4 0.4319 0.0526 0.2206 1
H H10 4 0.4454 0.0689 0.6663 1
H H11 4 0.4627 0.5912 0.6301 1
N N12 2 0.0000 0.0000 0.3421 1
N N13 2 0.0000 0.0000 0.8701 1
N N14 2 0.5000 0.0000 0.1757 1
N N15 2 0.5000 0.0000 0.7153 1
F F16 4 0.0014 0.7269 0.1646 1
F F17 4 0.1424 0.2240 0.4550 1
F F18 4 0.1463 0.7278 0.9646 1
F F19 4 0.1526 0.5174 0.5958 1
F F20 4 0.1947 0.5115 0.1356 1
F F21 4 0.2216 0.7040 0.7531 1
F F22 4 0.2715 0.1729 0.2634 1
F F23 4 0.2817 0.0217 0.8758 1
F F24 4 0.3507 0.5193 0.9526 1
F F25 4 0.3532 0.7407 0.0665 1
F F26 4 0.3614 0.2201 0.0481 1
F F27 4 0.4962 0.2285 0.3566 1
] | 0.014 | 0.104 | 0.0138 | 0.0957 |
MP | Co3TeO6 | data_[Co36Te12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9219]
_cell_length_b [8.9350]
_cell_length_c [10.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co3TeO6]
_chemical_formula_sum '[Co36 Te12 O72]'
_cell_volume [1393.1147]
_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
[
Co Co0 8 0.0231 0.1554 0.5381 1
Co Co1 8 0.1397 0.3544 0.7691 1
Co Co2 8 0.1640 0.2040 0.0521 1
Co Co3 8 0.2039 0.3605 0.4275 1
Co Co4 4 0.0000 0.3134 0.2500 1
Te Te5 8 0.1619 0.0006 0.2994 1
Te Te6 4 0.0000 0.5000 0.0000 1
O O7 8 0.0703 0.4856 0.1642 1
O O8 8 0.0729 0.3383 0.9338 1
O O9 8 0.0729 0.3345 0.4377 1
O O10 8 0.0817 0.0128 0.9396 1
O O11 8 0.0934 0.1562 0.2008 1
O O12 8 0.1024 0.1582 0.6959 1
O O13 8 0.2269 0.1638 0.8892 1
O O14 8 0.2402 0.1508 0.3928 1
O O15 8 0.2495 0.0259 0.1673 1
] | 1.065 | 0.0 | 0.3264 | 0.0 |
MP | Sr3Sb4S9 | data_[Sr12Sb16S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.7234]
_cell_length_b [24.4813]
_cell_length_c [4.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr3Sb4S9]
_chemical_formula_sum '[Sr12 Sb16 S36]'
_cell_volume [1663.2902]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0566 0.7335 0.2602 1
Sr Sr1 4 0.1219 0.5551 0.2563 1
Sr Sr2 4 0.1749 0.1760 0.7575 1
Sb Sb3 4 0.0275 0.8892 0.7095 1
Sb Sb4 4 0.0909 0.3945 0.2369 1
Sb Sb5 4 0.1676 0.0113 0.2272 1
Sb Sb6 4 0.2430 0.8225 0.7057 1
S S7 4 0.0418 0.1998 0.2571 1
S S8 4 0.0484 0.6383 0.7559 1
S S9 4 0.0611 0.4625 0.7667 1
S S10 4 0.0640 0.0721 0.7725 1
S S11 4 0.1327 0.8470 0.2782 1
S S12 4 0.1410 0.3076 0.7867 1
S S13 4 0.2028 0.7262 0.7476 1
S S14 4 0.2438 0.9682 0.7553 1
S S15 4 0.2481 0.5934 0.7548 1
] | 1.068 | 0.0 | 0.327 | 0.0 |
MP | ErSeF | data_[Er12Se12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9561]
_cell_length_b [4.0790]
_cell_length_c [18.8798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErSeF]
_chemical_formula_sum '[Er12 Se12 F12]'
_cell_volume [766.7301]
_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
[
Er Er0 4 0.0767 0.2500 0.0814 1
Er Er1 4 0.0909 0.2500 0.4168 1
Er Er2 4 0.2432 0.7500 0.2405 1
Se Se3 4 0.0040 0.7500 0.3226 1
Se Se4 4 0.1651 0.7500 0.8417 1
Se Se5 4 0.1658 0.7500 0.5139 1
F F6 4 0.0267 0.7500 0.0268 1
F F7 4 0.1301 0.7500 0.1379 1
F F8 4 0.2015 0.2500 0.1946 1
] | 2.182 | 0.022 | 0.4746 | 0.0285 |
MP | Y2Si2O7 | data_[Y8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8407]
_cell_length_b [8.2233]
_cell_length_c [5.0959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2Si2O7]
_chemical_formula_sum '[Y8 Si8 O28]'
_cell_volume [580.0009]
_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
[
Y Y0 8 0.1257 0.0094 0.3419 1
Si Si1 4 0.0401 0.7500 0.8744 1
Si Si2 4 0.1811 0.2500 0.8794 1
O O3 8 0.0471 0.5816 0.7068 1
O O4 8 0.2327 0.0856 0.9893 1
O O5 4 0.0803 0.2500 0.0645 1
O O6 4 0.0997 0.7500 0.1504 1
O O7 4 0.1549 0.2500 0.5689 1
] | 5.381 | 0.023 | 0.6916 | 0.0295 |
MP | C | data_[C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1287]
_cell_length_b [9.1709]
_cell_length_c [15.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [C]
_chemical_formula_sum '[C120]'
_cell_volume [1270.0838]
_cell_formula_units_Z [120]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0792 0.2516 0.1687 1
C C1 16 0.1291 0.3344 0.0951 1
C C2 16 0.1558 0.1272 0.1964 1
C C3 16 0.1674 0.3405 0.5773 1
C C4 16 0.2157 0.4196 0.3504 1
C C5 16 0.2497 0.2156 0.5486 1
C C6 8 0.0000 0.4129 0.9474 1
C C7 8 0.0762 0.0000 0.2253 1
C C8 8 0.0880 0.4117 0.5000 1
] | 0.912 | 0.396 | 0.2984 | 0.253 |
MP | BaYI5 | data_[Ba4Y4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.0576]
_cell_length_b [8.6148]
_cell_length_c [18.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaYI5]
_chemical_formula_sum '[Ba4 Y4 I20]'
_cell_volume [1312.9328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2329 0.2073 0.8336 1
Y Y1 4 0.1720 0.8731 0.0851 1
I I2 4 0.0192 0.1417 0.0061 1
I I3 4 0.0421 0.1063 0.4774 1
I I4 4 0.0993 0.4051 0.3069 1
I I5 4 0.1429 0.9117 0.6846 1
I I6 4 0.1555 0.3849 0.6600 1
] | 2.78 | 0.097 | 0.5303 | 0.0907 |
MP | PdSe | data_[Pd24Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.7915]
_cell_length_b [11.7915]
_cell_length_c [7.1332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [PdSe]
_chemical_formula_sum '[Pd24 Se24]'
_cell_volume [991.8018]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 8 0.0455 0.8700 0.5000 1
Pd Pd1 8 0.1131 0.3869 0.2500 1
Pd Pd2 8 0.1426 0.7311 0.0000 1
Se Se3 16 0.1102 0.1769 0.2764 1
Se Se4 8 0.0963 0.5963 0.2500 1
] | 0.178 | 0.001 | 0.0993 | 0.0024 |
MP | Li32Ti11Cr5O48 | data_[Li64Ti22Cr10O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0844]
_cell_length_b [8.7958]
_cell_length_c [38.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li32Ti11Cr5O48]
_chemical_formula_sum '[Li64 Ti22 Cr10 O96]'
_cell_volume [1728.3171]
_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 0.0589 0.9018 0.1874 1
Li Li1 4 0.0599 0.4049 0.6874 1
Li Li2 4 0.0612 0.5609 0.1875 1
Li Li3 4 0.0638 0.0591 0.6874 1
Li Li4 4 0.0639 0.7235 0.6875 1
Li Li5 4 0.0673 0.2238 0.1877 1
Li Li6 4 0.1242 0.5621 0.3750 1
Li Li7 4 0.1251 0.0625 0.8751 1
Li Li8 4 0.1855 0.4020 0.0624 1
Li Li9 4 0.1865 0.9027 0.5627 1
Li Li10 4 0.1870 0.0638 0.0624 1
Li Li11 4 0.1871 0.5603 0.5626 1
Li Li12 4 0.1887 0.2237 0.5627 1
Li Li13 4 0.1901 0.7222 0.0623 1
Li Li14 4 0.2475 0.5634 0.7500 1
Li Li15 2 0.0000 0.0625 0.5000 1
Li Li16 2 0.0000 0.5614 0.0000 1
Ti Ti17 4 0.1249 0.7298 0.8752 1
Ti Ti18 4 0.1253 0.3947 0.8752 1
Ti Ti19 4 0.1257 0.2310 0.3750 1
Ti Ti20 4 0.2463 0.7288 0.2498 1
Ti Ti21 2 0.0000 0.3948 0.5000 1
Ti Ti22 2 0.0000 0.7298 0.5000 1
Ti Ti23 2 0.0000 0.8968 0.0000 1
Cr Cr24 4 0.1252 0.8947 0.3749 1
Cr Cr25 4 0.2482 0.8960 0.7499 1
Cr Cr26 2 0.0000 0.2302 0.0000 1
O O27 4 0.0080 0.0594 0.5965 1
O O28 4 0.0097 0.5625 0.0959 1
O O29 4 0.0398 0.7421 0.5968 1
O O30 4 0.0432 0.8845 0.0963 1
O O31 4 0.0433 0.2399 0.0965 1
O O32 4 0.0447 0.3844 0.5967 1
O O33 4 0.0721 0.8866 0.2780 1
O O34 4 0.0759 0.3849 0.7780 1
O O35 4 0.0783 0.7387 0.7787 1
O O36 4 0.0843 0.2435 0.2780 1
O O37 4 0.1148 0.5652 0.2792 1
O O38 4 0.1179 0.0576 0.7786 1
O O39 4 0.1341 0.0637 0.9712 1
O O40 4 0.1349 0.5625 0.4711 1
O O41 4 0.1683 0.2401 0.4715 1
O O42 4 0.1683 0.8849 0.4716 1
O O43 4 0.1685 0.3835 0.9718 1
O O44 4 0.1752 0.7392 0.9720 1
O O45 4 0.2051 0.8850 0.6533 1
O O46 4 0.2068 0.3850 0.1532 1
O O47 4 0.2069 0.7401 0.1533 1
O O48 4 0.2112 0.2437 0.6533 1
O O49 4 0.2399 0.0623 0.1538 1
O O50 4 0.2417 0.5610 0.6537 1
] | 1.175 | 0.017 | 0.345 | 0.0232 |
MP | V4Ge13O36 | data_[V4Ge13O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.5925]
_cell_length_b [2.9052]
_cell_length_c [39.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [V4Ge13O36]
_chemical_formula_sum '[V4 Ge13 O36]'
_cell_volume [527.2860]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0680 0.0000 0.9030 1
V V1 2 0.2374 0.5000 0.0436 1
Ge Ge2 2 0.0066 0.0000 0.5578 1
Ge Ge3 2 0.0250 0.0000 0.6731 1
Ge Ge4 2 0.0500 0.0000 0.7874 1
Ge Ge5 2 0.4321 0.5000 0.1557 1
Ge Ge6 2 0.4623 0.5000 0.2696 1
Ge Ge7 2 0.4847 0.5000 0.3845 1
Ge Ge8 1 0.5000 0.5000 0.5000 1
O O9 2 0.1370 0.5000 0.9453 1
O O10 2 0.1409 0.5000 0.1918 1
O O11 2 0.1439 0.0000 0.0078 1
O O12 2 0.1625 0.5000 0.3054 1
O O13 2 0.1803 0.5000 0.4204 1
O O14 2 0.1944 0.5000 0.5357 1
O O15 2 0.2100 0.0000 0.1377 1
O O16 2 0.2115 0.5000 0.6510 1
O O17 2 0.2362 0.5000 0.0901 1
O O18 2 0.2423 0.5000 0.7661 1
O O19 2 0.2646 0.0000 0.2480 1
O O20 2 0.2804 0.5000 0.8820 1
O O21 2 0.2912 0.0000 0.3625 1
O O22 2 0.3061 0.0000 0.4780 1
O O23 2 0.3199 0.0000 0.5934 1
O O24 2 0.3382 0.0000 0.7087 1
O O25 2 0.3610 0.0000 0.8239 1
O O26 2 0.4715 0.0000 0.0483 1
] | 1.131 | 0.565 | 0.3377 | 0.3203 |
MP | GaGe5H6C4NO12 | data_[Ga2Ge10H12C8N2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.8710]
_cell_length_b [9.3058]
_cell_length_c [9.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GaGe5H6C4NO12]
_chemical_formula_sum '[Ga2 Ge10 H12 C8 N2 O24]'
_cell_volume [774.1498]
_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 0.0000 0.7507 0.5000 1
Ge Ge1 4 0.0043 0.5032 0.2551 1
Ge Ge2 4 0.2479 0.9960 0.7548 1
Ge Ge3 2 0.0000 0.2487 0.5000 1
H H4 4 0.0738 0.1548 0.9043 1
H H5 4 0.1564 0.8105 0.1904 1
H H6 4 0.1589 0.9707 0.3231 1
C C7 4 0.0393 0.1347 0.9821 1
C C8 4 0.1187 0.9159 0.1856 1
N N9 2 0.0000 0.9720 0.0000 1
O O10 4 0.0674 0.3513 0.7169 1
O O11 4 0.0821 0.6374 0.4371 1
O O12 4 0.1405 0.5757 0.9960 1
O O13 4 0.1415 0.8635 0.7272 1
O O14 4 0.1425 0.4243 0.2804 1
O O15 4 0.1455 0.1428 0.5763 1
] | 1.542 | 0.352 | 0.3994 | 0.2334 |
MP | HfZrS6 | data_[Hf1Zr1S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1787]
_cell_length_b [3.6327]
_cell_length_c [9.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HfZrS6]
_chemical_formula_sum '[Hf1 Zr1 S6]'
_cell_volume [172.6424]
_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
[
Hf Hf0 1 0.7219 0.5000 0.3488 1
Zr Zr1 1 0.2777 0.0000 0.6505 1
S S2 1 0.1170 0.5000 0.8256 1
S S3 1 0.2392 0.5000 0.4444 1
S S4 1 0.4848 0.0000 0.1813 1
S S5 1 0.5156 0.5000 0.8211 1
S S6 1 0.7584 0.0000 0.5510 1
S S7 1 0.8854 0.0000 0.1773 1
] | 1.087 | 0.004 | 0.3303 | 0.0073 |
MP | Na6CoO4 | data_[Na12Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.6569]
_cell_length_b [7.6569]
_cell_length_c [5.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6CoO4]
_chemical_formula_sum '[Na12 Co2 O8]'
_cell_volume [299.3045]
_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 6 0.0745 0.5372 0.6318 1
Na Na1 6 0.1424 0.2848 0.9636 1
Co Co2 2 0.3333 0.6667 0.2417 1
O O3 6 0.1894 0.3788 0.3544 1
O O4 2 0.3333 0.6667 0.9047 1
] | 0.79 | 0.019 | 0.2739 | 0.0254 |
MP | PrBrO | data_[Pr6Br6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0740]
_cell_length_b [4.0740]
_cell_length_c [30.7501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrBrO]
_chemical_formula_sum '[Pr6 Br6 O6]'
_cell_volume [441.9896]
_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
[
Pr Pr0 6 0.0000 0.0000 0.2156 1
Br Br1 6 0.0000 0.0000 0.3868 1
O O2 6 0.0000 0.0000 0.1376 1
] | 3.524 | 0.033 | 0.5868 | 0.0392 |
MP | KVOF3 | data_[K8V8O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8765]
_cell_length_b [7.6998]
_cell_length_c [7.3628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KVOF3]
_chemical_formula_sum '[K8 V8 O8 F24]'
_cell_volume [760.6627]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1077 0.0000 0.2681 1
K K1 4 0.1422 0.5000 0.3516 1
V V2 8 0.1457 0.2536 0.8179 1
O O3 8 0.0256 0.2870 0.7809 1
F F4 8 0.1650 0.2007 0.5773 1
F F5 8 0.1911 0.2851 0.0963 1
F F6 4 0.1398 0.0000 0.8767 1
F F7 4 0.1857 0.5000 0.7734 1
] | 0.018 | 0.003 | 0.0168 | 0.0058 |
MP | Gd(NO3)3 | data_[Gd4N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2005]
_cell_length_b [6.2872]
_cell_length_c [9.7953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd(NO3)3]
_chemical_formula_sum '[Gd4 N12 O36]'
_cell_volume [688.6212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2630 0.1755 0.7928 1
N N1 4 0.1140 0.2235 0.0330 1
N N2 4 0.2089 0.7263 0.8031 1
N N3 4 0.4936 0.1149 0.3306 1
O O4 4 0.0577 0.2314 0.6346 1
O O5 4 0.0683 0.1663 0.9193 1
O O6 4 0.1696 0.6581 0.2045 1
O O7 4 0.1834 0.5320 0.8060 1
O O8 4 0.2313 0.2371 0.0446 1
O O9 4 0.2730 0.6867 0.3993 1
O O10 4 0.4029 0.5394 0.1573 1
O O11 4 0.4225 0.0724 0.2275 1
O O12 4 0.4558 0.2387 0.4212 1
] | 2.59 | 0.0 | 0.5137 | 0.0 |
MP | Rb6Si10O23 | data_[Rb12Si20O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.1907]
_cell_length_b [16.5700]
_cell_length_c [9.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Rb6Si10O23]
_chemical_formula_sum '[Rb12 Si20 O46]'
_cell_volume [1285.9309]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1210 0.8794 1
Rb Rb1 4 0.5000 0.1193 0.8910 1
Rb Rb2 2 0.0000 0.0000 0.2441 1
Rb Rb3 2 0.5000 0.0000 0.2503 1
Si Si4 8 0.1908 0.1955 0.2149 1
Si Si5 8 0.3114 0.1719 0.5172 1
Si Si6 4 0.1985 0.0000 0.6016 1
O O7 8 0.1952 0.2146 0.6348 1
O O8 8 0.2499 0.1212 0.1229 1
O O9 8 0.2674 0.0766 0.5034 1
O O10 8 0.2963 0.2142 0.3624 1
O O11 4 0.0000 0.1880 0.2723 1
O O12 4 0.2483 0.0000 0.7630 1
O O13 4 0.5000 0.1828 0.5724 1
O O14 2 0.0000 0.0000 0.5724 1
] | 4.468 | 0.0 | 0.6451 | 0.0 |
MP | Y2SiO5 | data_[Y8Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1439]
_cell_length_b [6.9551]
_cell_length_c [6.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2SiO5]
_chemical_formula_sum '[Y8 Si4 O20]'
_cell_volume [411.8134]
_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
[
Y Y0 4 0.1228 0.6408 0.9350 1
Y Y1 4 0.4729 0.6254 0.7681 1
Si Si2 4 0.2006 0.0878 0.9710 1
O O3 4 0.1019 0.2215 0.4753 1
O O4 4 0.1265 0.5481 0.2686 1
O O5 4 0.2075 0.5732 0.6570 1
O O6 4 0.3850 0.1351 0.0099 1
O O7 4 0.3861 0.6190 0.0588 1
] | 4.736 | 0.025 | 0.6596 | 0.0315 |
MP | Ho2AgSb3 | data_[Ho2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.0347]
_cell_length_b [9.0347]
_cell_length_c [39.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho2AgSb3]
_chemical_formula_sum '[Ho2 Ag1 Sb3]'
_cell_volume [3249.9172]
_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
[
Ho Ho0 2 0.5000 0.5000 0.2431 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3089 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.107 | 3.038 | 0.0678 | 0.7951 |
MP | CoPSe | data_[Co8P8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6003]
_cell_length_b [5.6830]
_cell_length_c [11.2326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoPSe]
_chemical_formula_sum '[Co8 P8 Se8]'
_cell_volume [357.4970]
_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
[
Co Co0 8 0.0137 0.1792 0.3800 1
P P1 8 0.1284 0.6793 0.9357 1
Se Se2 8 0.1187 0.0696 0.1769 1
] | 0.637 | 0.0 | 0.2397 | 0.0 |
MP | La4GdSc15(BO3)20 | data_[La8Gd2Sc30B40O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Gd 1.2000 1.8000 1.0750
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.1436]
_cell_length_b [9.9052]
_cell_length_c [18.9450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [La4GdSc15(BO3)20]
_chemical_formula_sum '[La8 Gd2 Sc30 B40 O120]'
_cell_volume [2275.6748]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1001 0.5000 0.6997 1
La La1 4 0.2000 0.0000 0.9000 1
Gd Gd2 2 0.0000 1.0000 0.5000 1
Sc Sc3 4 0.0356 0.2740 0.1192 1
Sc Sc4 4 0.0644 0.7740 0.0808 1
Sc Sc5 4 0.0997 0.9521 0.6995 1
Sc Sc6 4 0.1355 0.7742 0.3193 1
Sc Sc7 4 0.1644 0.2739 0.2808 1
Sc Sc8 4 0.2000 0.4519 0.9000 1
Sc Sc9 4 0.2357 0.2739 0.5191 1
Sc Sc10 2 0.0000 0.4519 0.5000 1
B B11 4 0.0346 0.2240 0.6191 1
B B12 4 0.0643 0.7266 0.5796 1
B B13 4 0.1000 0.0000 0.2000 1
B B14 4 0.1000 0.5500 0.2000 1
B B15 4 0.1350 0.7250 0.8200 1
B B16 4 0.1650 0.2250 0.7800 1
B B17 4 0.1987 0.0494 0.4005 1
B B18 4 0.2002 0.5000 0.4001 1
B B19 4 0.2350 0.2250 0.0200 1
B B20 2 0.0000 0.0500 0.0000 1
B B21 2 0.0000 0.5000 0.0000 1
O O22 4 0.0146 0.2961 0.3285 1
O O23 4 0.0229 0.7946 0.6365 1
O O24 4 0.0333 0.1162 0.9405 1
O O25 4 0.0421 0.4299 0.9439 1
O O26 4 0.0442 0.0843 0.6184 1
O O27 4 0.0553 0.5874 0.5782 1
O O28 4 0.0578 0.9301 0.2562 1
O O29 4 0.0666 0.6161 0.2595 1
O O30 4 0.0775 0.2962 0.5640 1
O O31 4 0.0850 0.7978 0.8717 1
O O32 4 0.1000 0.4098 0.2000 1
O O33 4 0.1001 0.1403 0.2000 1
O O34 4 0.1124 0.8022 0.5277 1
O O35 4 0.1229 0.2951 0.8361 1
O O36 4 0.1334 0.6162 0.1405 1
O O37 4 0.1421 0.9299 0.1439 1
O O38 4 0.1454 0.5860 0.8212 1
O O39 4 0.1545 0.0860 0.7786 1
O O40 4 0.1580 0.4296 0.4561 1
O O41 4 0.1630 0.1135 0.4603 1
O O42 4 0.1770 0.7952 0.7638 1
O O43 4 0.1849 0.2978 0.0717 1
O O44 4 0.2000 0.6403 0.4002 1
O O45 4 0.2007 0.9092 0.3998 1
O O46 4 0.2151 0.2978 0.7283 1
O O47 4 0.2229 0.7951 0.0361 1
O O48 4 0.2329 0.1166 0.3414 1
O O49 4 0.2420 0.4299 0.3439 1
O O50 4 0.2453 0.0860 0.0213 1
O O51 2 0.0000 0.6403 0.0000 1
O O52 2 0.0000 0.9098 0.0000 1
] | 2.191 | 0.001 | 0.4755 | 0.0024 |
MP | LaIn2Cl5 | data_[La4In8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0400]
_cell_length_b [9.0022]
_cell_length_c [8.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaIn2Cl5]
_chemical_formula_sum '[La4 In8 Cl20]'
_cell_volume [962.9520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0061 0.2500 0.4243 1
In In1 8 0.1710 0.0061 0.9510 1
Cl Cl2 8 0.0773 0.5427 0.3359 1
Cl Cl3 4 0.0071 0.2500 0.0749 1
Cl Cl4 4 0.1812 0.2500 0.6258 1
Cl Cl5 4 0.2060 0.7500 0.6646 1
] | 2.559 | 0.005 | 0.5109 | 0.0088 |
MP | Sm2S3 | data_[Sm32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4932]
_cell_length_b [8.4932]
_cell_length_c [25.3988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2S3]
_chemical_formula_sum '[Sm32 S48]'
_cell_volume [1832.1397]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 16 0.1376 0.2417 0.7892 1
Sm Sm1 8 0.0000 0.0000 0.3341 1
Sm Sm2 8 0.1195 0.2500 0.1250 1
S S3 16 0.0703 0.1767 0.5666 1
S S4 16 0.0726 0.1819 0.8950 1
S S5 16 0.0801 0.1704 0.2335 1
] | 1.808 | 0.016 | 0.4331 | 0.0221 |
MP | S6N5O4 | data_[S24N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7869]
_cell_length_b [12.7035]
_cell_length_c [14.7924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S6N5O4]
_chemical_formula_sum '[S24 N20 O16]'
_cell_volume [1391.8154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0116 0.2318 0.2657 1
S S1 4 0.0886 0.1323 0.4570 1
S S2 4 0.3036 0.0449 0.0526 1
S S3 4 0.3221 0.5762 0.6944 1
S S4 4 0.4672 0.5059 0.3407 1
S S5 4 0.4944 0.7090 0.0255 1
N N6 4 0.0282 0.6589 0.1492 1
N N7 4 0.1811 0.5281 0.5991 1
N N8 4 0.2831 0.1596 0.5063 1
N N9 4 0.3765 0.1891 0.2458 1
N N10 4 0.4367 0.2439 0.7172 1
O O11 4 0.0487 0.6589 0.7261 1
O O12 4 0.0623 0.6758 0.3243 1
O O13 4 0.3654 0.6357 0.9645 1
O O14 4 0.4844 0.6808 0.4882 1
] | 0.508 | 0.43 | 0.2072 | 0.2675 |
MP | K2Zn(Si2O5)2 | data_[K8Zn4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1737]
_cell_length_b [10.2058]
_cell_length_c [14.2564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2Zn(Si2O5)2]
_chemical_formula_sum '[K8 Zn4 Si16 O40]'
_cell_volume [1043.7612]
_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 0.0112 0.1752 0.5994 1
K K1 4 0.2313 0.4011 0.1193 1
Zn Zn2 4 0.0184 0.1936 0.3535 1
Si Si3 4 0.0315 0.9817 0.0789 1
Si Si4 4 0.1737 0.9030 0.7268 1
Si Si5 4 0.2338 0.0600 0.9009 1
Si Si6 4 0.2363 0.3448 0.8208 1
O O7 4 0.0097 0.3651 0.8368 1
O O8 4 0.0223 0.8294 0.0519 1
O O9 4 0.0795 0.0742 0.9866 1
O O10 4 0.0905 0.0315 0.4252 1
O O11 4 0.1074 0.0049 0.8110 1
O O12 4 0.1712 0.5336 0.3817 1
O O13 4 0.1931 0.0080 0.1582 1
O O14 4 0.1981 0.7902 0.3753 1
O O15 4 0.2161 0.6526 0.2109 1
O O16 4 0.2294 0.2276 0.2668 1
] | 4.266 | 0.0 | 0.6336 | 0.0 |
MP | LaCoO3 | data_[La4Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4674]
_cell_length_b [7.8097]
_cell_length_c [5.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaCoO3]
_chemical_formula_sum '[La4 Co4 O12]'
_cell_volume [236.9870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0103 0.2500 0.5061 1
Co Co1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2365 0.5424 0.2547 1
O O3 4 0.0017 0.7500 0.9268 1
] | 0.973 | 0.047 | 0.3099 | 0.0518 |
MP | Sr2Ge2Se5 | data_[Sr8Ge8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6055]
_cell_length_b [12.4677]
_cell_length_c [12.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Ge2Se5]
_chemical_formula_sum '[Sr8 Ge8 Se20]'
_cell_volume [998.2197]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0116 0.6620 0.4671 1
Sr Sr1 4 0.4648 0.1987 0.5240 1
Ge Ge2 4 0.1587 0.5503 0.1640 1
Ge Ge3 4 0.4846 0.5191 0.6874 1
Se Se4 4 0.0627 0.7056 0.2197 1
Se Se5 4 0.0967 0.5904 0.9398 1
Se Se6 4 0.2506 0.0584 0.9573 1
Se Se7 4 0.3255 0.0090 0.2883 1
Se Se8 4 0.4849 0.2119 0.7969 1
] | 1.37 | 0.0 | 0.3752 | 0.0 |
MP | Na3NiO2 | data_[Na12Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.4757]
_cell_length_b [9.4757]
_cell_length_c [4.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na3NiO2]
_chemical_formula_sum '[Na12 Ni4 O8]'
_cell_volume [414.0899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0214 0.6550 0.0000 1
Na Na1 4 0.1436 0.1436 0.5000 1
Ni Ni2 4 0.1725 0.8275 0.5000 1
O O3 8 0.0359 0.6968 0.5000 1
] | 1.561 | 0.079 | 0.4019 | 0.0775 |
MP | Y5U2O12 | data_[Y20U8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5936]
_cell_length_b [6.5980]
_cell_length_c [25.7813]
_cell_angle_alpha [92.9831]
_cell_angle_beta [92.6418]
_cell_angle_gamma [99.0111]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y5U2O12]
_chemical_formula_sum '[Y20 U8 O48]'
_cell_volume [1104.5868]
_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
[
Y Y0 1 0.0095 0.8352 0.1526 1
Y Y1 1 0.0284 0.5624 0.4234 1
Y Y2 1 0.0298 0.3232 0.7140 1
Y Y3 1 0.2214 0.9274 0.5334 1
Y Y4 1 0.2218 0.6854 0.8283 1
Y Y5 1 0.2337 0.4110 0.0987 1
Y Y6 1 0.2589 0.0934 0.4025 1
Y Y7 1 0.2783 0.8125 0.6733 1
Y Y8 1 0.2792 0.5715 0.9641 1
Y Y9 1 0.4715 0.1776 0.7834 1
Y Y10 1 0.5092 0.3431 0.6526 1
Y Y11 1 0.5266 0.8226 0.2145 1
Y Y12 1 0.5285 0.0639 0.9231 1
Y Y13 1 0.7216 0.1854 0.3282 1
Y Y14 1 0.7305 0.4295 0.0345 1
Y Y15 1 0.7584 0.5936 0.9026 1
Y Y16 1 0.7797 0.0731 0.4640 1
Y Y17 1 0.7825 0.3157 0.1724 1
Y Y18 1 0.9701 0.6771 0.2838 1
Y Y19 1 0.9719 0.4351 0.5782 1
U U20 1 0.0038 0.0005 0.0002 1
U U21 1 0.2499 0.2478 0.2500 1
U U22 1 0.4751 0.9384 0.0777 1
U U23 1 0.4868 0.6582 0.3492 1
U U24 1 0.5006 0.4982 0.5009 1
U U25 1 0.7374 0.9080 0.5992 1
U U26 1 0.7505 0.7484 0.7509 1
U U27 1 0.9872 0.1588 0.8490 1
O O28 1 0.0270 0.7915 0.6043 1
O O29 1 0.0430 0.8864 0.4545 1
O O30 1 0.0442 0.6758 0.7307 1
O O31 1 0.0702 0.4681 0.8929 1
O O32 1 0.0904 0.3291 0.0143 1
O O33 1 0.1164 0.2492 0.1717 1
O O34 1 0.1372 0.9985 0.0789 1
O O35 1 0.1584 0.9204 0.2366 1
O O36 1 0.1894 0.7680 0.3557 1
O O37 1 0.2032 0.5749 0.5192 1
O O38 1 0.2051 0.3637 0.7946 1
O O39 1 0.2145 0.4705 0.6454 1
O O40 1 0.2767 0.0418 0.8545 1
O O41 1 0.2927 0.1362 0.7046 1
O O42 1 0.3019 0.9239 0.9820 1
O O43 1 0.3219 0.7287 0.1423 1
O O44 1 0.3429 0.5769 0.2639 1
O O45 1 0.3644 0.4976 0.4207 1
O O46 1 0.3876 0.2560 0.3292 1
O O47 1 0.4086 0.1712 0.4860 1
O O48 1 0.4395 0.0184 0.6055 1
O O49 1 0.4531 0.8252 0.7693 1
O O50 1 0.4635 0.6237 0.0462 1
O O51 1 0.4640 0.7208 0.8954 1
O O52 1 0.5274 0.2684 0.1025 1
O O53 1 0.5423 0.3876 0.9554 1
O O54 1 0.5435 0.1754 0.2299 1
O O55 1 0.5692 0.9679 0.3928 1
O O56 1 0.5932 0.8270 0.5141 1
O O57 1 0.6144 0.7487 0.6709 1
O O58 1 0.6390 0.5069 0.5800 1
O O59 1 0.6587 0.4210 0.7360 1
O O60 1 0.6887 0.2696 0.8557 1
O O61 1 0.7017 0.0757 0.0190 1
O O62 1 0.7035 0.8637 0.2950 1
O O63 1 0.7147 0.9667 0.1441 1
O O64 1 0.7760 0.5416 0.3545 1
O O65 1 0.7897 0.6358 0.2057 1
O O66 1 0.7942 0.4258 0.4808 1
O O67 1 0.8199 0.2176 0.6427 1
O O68 1 0.8429 0.0776 0.7642 1
O O69 1 0.8636 0.9995 0.9206 1
O O70 1 0.8889 0.7570 0.8300 1
O O71 1 0.9113 0.6742 0.9855 1
O O72 1 0.9256 0.5204 0.1075 1
O O73 1 0.9542 0.3246 0.2697 1
O O74 1 0.9550 0.1134 0.5445 1
O O75 1 0.9640 0.2205 0.3954 1
] | 0.043 | 0.021 | 0.0335 | 0.0275 |
MP | Fe4Bi2O9 | data_[Fe16Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6246]
_cell_length_b [12.2610]
_cell_length_c [8.0536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe4Bi2O9]
_chemical_formula_sum '[Fe16 Bi8 O36]'
_cell_volume [851.6367]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0016 0.1283 0.9937 1
Fe Fe1 4 0.1608 0.7500 0.6485 1
Fe Fe2 4 0.1739 0.2500 0.6418 1
Bi Bi3 8 0.1769 0.0071 0.3218 1
O O4 8 0.0664 0.5036 0.8480 1
O O5 8 0.2020 0.6187 0.1375 1
O O6 8 0.2096 0.1222 0.1223 1
O O7 4 0.0166 0.2500 0.4825 1
O O8 4 0.0921 0.2500 0.8600 1
O O9 4 0.0999 0.7500 0.8763 1
] | 2.027 | 0.017 | 0.4581 | 0.0232 |
MP | Hf7Tl18Pb2S25 | data_[Hf28Tl72Pb8S100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [17.7150]
_cell_length_b [17.7150]
_cell_length_c [17.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Hf7Tl18Pb2S25]
_chemical_formula_sum '[Hf28 Tl72 Pb8 S100]'
_cell_volume [5559.2968]
_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
[
Hf Hf0 24 0.0121 0.1593 0.3500 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
Tl Tl2 24 0.0137 0.6662 0.4808 1
Tl Tl3 24 0.0150 0.6763 0.8154 1
Tl Tl4 24 0.1555 0.6674 0.3237 1
Pb Pb5 8 0.1766 0.1766 0.1766 1
S S6 24 0.0018 0.5095 0.1443 1
S S7 24 0.0091 0.2016 0.8540 1
S S8 24 0.0252 0.1560 0.2087 1
S S9 24 0.1349 0.6552 0.1486 1
S S10 4 0.0000 0.0000 0.0000 1
] | 1.482 | 0.0 | 0.3912 | 0.0 |
MP | Li11Nb4(Ni3O8)3 | data_[Li11Nb4Ni9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2615]
_cell_length_b [9.3373]
_cell_length_c [9.8658]
_cell_angle_alpha [73.4417]
_cell_angle_beta [81.8529]
_cell_angle_gamma [79.7465]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li11Nb4(Ni3O8)3]
_chemical_formula_sum '[Li11 Nb4 Ni9 O24]'
_cell_volume [455.0377]
_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 0.0680 0.2497 0.3108 1
Li Li1 1 0.2288 0.5858 0.4785 1
Li Li2 1 0.2727 0.4094 0.0227 1
Li Li3 1 0.3565 0.0737 0.1062 1
Li Li4 1 0.3939 0.9170 0.6463 1
Li Li5 1 0.4378 0.7555 0.1846 1
Li Li6 1 0.5570 0.2503 0.8142 1
Li Li7 1 0.7283 0.5863 0.9785 1
Li Li8 1 0.8573 0.0729 0.6071 1
Li Li9 1 0.8980 0.9151 0.1458 1
Li Li10 1 0.9346 0.7554 0.6878 1
Nb Nb11 1 0.1888 0.7457 0.9384 1
Nb Nb12 1 0.3138 0.2539 0.5613 1
Nb Nb13 1 0.6890 0.7444 0.4395 1
Nb Nb14 1 0.8128 0.2488 0.0628 1
Ni Ni15 1 0.0132 0.4238 0.7737 1
Ni Ni16 1 0.1043 0.0835 0.8547 1
Ni Ni17 1 0.1442 0.9227 0.3945 1
Ni Ni18 1 0.4769 0.5779 0.7326 1
Ni Ni19 1 0.5246 0.4238 0.2640 1
Ni Ni20 1 0.6034 0.0826 0.3534 1
Ni Ni21 1 0.6440 0.9239 0.8939 1
Ni Ni22 1 0.7712 0.4104 0.5214 1
Ni Ni23 1 0.9840 0.5776 0.2291 1
O O24 1 0.0143 0.9117 0.7817 1
O O25 1 0.0360 0.7486 0.3217 1
O O26 1 0.1146 0.5891 0.8525 1
O O27 1 0.1607 0.2506 0.9449 1
O O28 1 0.1800 0.4150 0.3897 1
O O29 1 0.2367 0.0912 0.4798 1
O O30 1 0.2810 0.9115 0.0123 1
O O31 1 0.3393 0.7484 0.5546 1
O O32 1 0.3409 0.5890 0.1031 1
O O33 1 0.3611 0.4153 0.6535 1
O O34 1 0.4638 0.2504 0.1801 1
O O35 1 0.4686 0.0915 0.7246 1
O O36 1 0.5119 0.9097 0.2838 1
O O37 1 0.5366 0.7507 0.8203 1
O O38 1 0.6178 0.5890 0.3470 1
O O39 1 0.6539 0.4124 0.8994 1
O O40 1 0.6644 0.2475 0.4410 1
O O41 1 0.7363 0.0889 0.9799 1
O O42 1 0.7823 0.9100 0.5113 1
O O43 1 0.8374 0.5896 0.6088 1
O O44 1 0.8395 0.7504 0.0541 1
O O45 1 0.8895 0.4121 0.1447 1
O O46 1 0.9619 0.2486 0.6836 1
O O47 1 0.9685 0.0885 0.2257 1
] | 1.239 | 0.065 | 0.3553 | 0.0667 |
MP | AsH8CN3O4 | data_[As4H32C4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2984]
_cell_length_b [14.0914]
_cell_length_c [7.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH8CN3O4]
_chemical_formula_sum '[As4 H32 C4 N12 O16]'
_cell_volume [687.3910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0412 0.6332 0.1039 1
H H1 4 0.0136 0.2224 0.6479 1
H H2 4 0.1268 0.0684 0.8265 1
H H3 4 0.1304 0.0624 0.0556 1
H H4 4 0.2181 0.5273 0.9363 1
H H5 4 0.3718 0.6882 0.6787 1
H H6 4 0.3734 0.6647 0.3641 1
H H7 4 0.4043 0.1059 0.2156 1
H H8 4 0.4052 0.1509 0.6998 1
C C9 4 0.3927 0.1212 0.9557 1
N N10 4 0.2025 0.0785 0.9427 1
N N11 4 0.4835 0.1316 0.1128 1
N N12 4 0.4897 0.1501 0.8141 1
O O13 4 0.1075 0.1790 0.5744 1
O O14 4 0.1184 0.0519 0.3035 1
O O15 4 0.1381 0.7198 0.2372 1
O O16 4 0.2680 0.5794 0.0203 1
] | 3.984 | 0.047 | 0.6168 | 0.0518 |
MP | Li5BO4 | data_[Li10B2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.9749]
_cell_length_b [6.0905]
_cell_length_c [4.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Li5BO4]
_chemical_formula_sum '[Li10 B2 O8]'
_cell_volume [166.4780]
_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 8 0.2399 0.1980 0.2581 1
Li Li1 2 0.0000 0.5000 0.1778 1
B B2 2 0.0000 0.0000 0.7793 1
O O3 4 0.0000 0.2083 0.9668 1
O O4 4 0.2127 0.0000 0.5952 1
] | 5.361 | 0.053 | 0.6906 | 0.0569 |
MP | PrZnAgP2 | data_[Pr1Zn1Ag1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2010]
_cell_length_b [4.2010]
_cell_length_c [6.8373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PrZnAgP2]
_chemical_formula_sum '[Pr1 Zn1 Ag1 P2]'
_cell_volume [104.5009]
_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
[
Pr Pr0 1 0.0000 0.0000 0.9861 1
Zn Zn1 1 0.6667 0.3333 0.3737 1
Ag Ag2 1 0.3333 0.6667 0.6373 1
P P3 1 0.3333 0.6667 0.2531 1
P P4 1 0.6667 0.3333 0.7498 1
] | 0.259 | 0.033 | 0.1304 | 0.0392 |
MP | Ba3Er4O9 | data_[Ba9Er12O27]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1032]
_cell_length_b [6.1032]
_cell_length_c [25.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Er4O9]
_chemical_formula_sum '[Ba9 Er12 O27]'
_cell_volume [819.1508]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.4216 1
Ba Ba1 3 0.0000 0.0000 0.8348 1
Ba Ba2 3 0.0000 0.0000 0.9999 1
Er Er3 3 0.0000 0.0000 0.1352 1
Er Er4 3 0.0000 0.0000 0.2606 1
Er Er5 3 0.0000 0.0000 0.5738 1
Er Er6 3 0.0000 0.0000 0.6988 1
O O7 9 0.0012 0.4440 0.4171 1
O O8 9 0.0121 0.5551 0.8602 1
O O9 9 0.1162 0.7681 0.3058 1
] | 3.275 | 0.002 | 0.5692 | 0.0042 |
MP | Sm(BO2)3 | data_[Sm4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8407]
_cell_length_b [8.1379]
_cell_length_c [6.3597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm(BO2)3]
_chemical_formula_sum '[Sm4 B12 O24]'
_cell_volume [408.2102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.2037 0.7500 1
B B1 8 0.2269 0.4344 0.5878 1
B B2 4 0.0000 0.2225 0.2500 1
O O3 8 0.1014 0.3151 0.4944 1
O O4 8 0.1041 0.1134 0.2084 1
O O5 8 0.2037 0.4097 0.0067 1
] | 5.527 | 0.016 | 0.6983 | 0.0221 |
MP | Pr6IrCl11 | data_[Pr12Ir2Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4826]
_cell_length_b [12.8768]
_cell_length_c [7.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6IrCl11]
_chemical_formula_sum '[Pr12 Ir2 Cl22]'
_cell_volume [997.2617]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1377 0.1546 0.7721 1
Pr Pr1 4 0.1956 0.0000 0.2401 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
Cl Cl3 8 0.1225 0.2170 0.3642 1
Cl Cl4 8 0.1526 0.3560 0.9438 1
Cl Cl5 4 0.1934 0.5000 0.3651 1
Cl Cl6 2 0.0000 0.0000 0.5000 1
] | 0.64 | 0.0 | 0.2404 | 0.0 |
MP | Pr4MnS7 | data_[Pr8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8724]
_cell_length_b [9.8724]
_cell_length_c [7.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr4MnS7]
_chemical_formula_sum '[Pr8 Mn2 S14]'
_cell_volume [599.3307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.1799 0.3779 0.7244 1
Pr Pr1 2 0.3333 0.6667 0.1775 1
Mn Mn2 2 0.0000 0.0000 0.4788 1
S S3 6 0.0728 0.5436 0.9597 1
S S4 6 0.1201 0.2478 0.3290 1
S S5 2 0.3333 0.6667 0.5576 1
] | 0.183 | 0.086 | 0.1014 | 0.0827 |
MP | Li2Fe(PO3)4 | data_[Li2Fe1P4O12]
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 [P-1]
_cell_length_a [5.2726]
_cell_length_b [7.1973]
_cell_length_c [7.2882]
_cell_angle_alpha [108.2361]
_cell_angle_beta [94.2425]
_cell_angle_gamma [107.8071]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe(PO3)4]
_chemical_formula_sum '[Li2 Fe1 P4 O12]'
_cell_volume [245.6536]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3479 0.2786 0.4415 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
P P2 2 0.1438 0.5841 0.7758 1
P P3 2 0.3254 0.7876 0.2067 1
O O4 2 0.0201 0.2721 0.2055 1
O O5 2 0.0479 0.6443 0.2442 1
O O6 2 0.2675 0.9813 0.2017 1
O O7 2 0.3071 0.5588 0.6176 1
O O8 2 0.3447 0.6577 0.9845 1
O O9 2 0.4319 0.1860 0.6590 1
] | 4.396 | 0.029 | 0.6411 | 0.0354 |
MP | Ca4Mg4V3AsO20 | data_[Ca4Mg4V3As1O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0604]
_cell_length_b [7.4306]
_cell_length_c [9.1536]
_cell_angle_alpha [89.6240]
_cell_angle_beta [89.8322]
_cell_angle_gamma [89.9554]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Mg4V3AsO20]
_chemical_formula_sum '[Ca4 Mg4 V3 As1 O20]'
_cell_volume [412.1989]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0255 0.8670 0.1632 1
Ca Ca1 1 0.4746 0.1336 0.6627 1
Ca Ca2 1 0.5260 0.6304 0.8367 1
Ca Ca3 1 0.9710 0.3725 0.3393 1
Mg Mg4 1 0.2447 0.7433 0.5036 1
Mg Mg5 1 0.2552 0.2571 0.0055 1
Mg Mg6 1 0.7452 0.7598 0.4947 1
Mg Mg7 1 0.7525 0.2415 0.9957 1
V V8 1 0.0151 0.3810 0.6836 1
V V9 1 0.4856 0.6193 0.1829 1
V V10 1 0.9850 0.8813 0.8175 1
As As11 1 0.5153 0.1202 0.3169 1
O O12 1 0.0047 0.8876 0.4114 1
O O13 1 0.0112 0.0630 0.9416 1
O O14 1 0.0790 0.2084 0.5674 1
O O15 1 0.2354 0.8487 0.7223 1
O O16 1 0.2453 0.3920 0.7992 1
O O17 1 0.2536 0.6092 0.2981 1
O O18 1 0.2686 0.1468 0.2240 1
O O19 1 0.4231 0.7913 0.0644 1
O O20 1 0.4894 0.9372 0.4362 1
O O21 1 0.4946 0.1132 0.9117 1
O O22 1 0.5042 0.6159 0.5874 1
O O23 1 0.5109 0.4361 0.0607 1
O O24 1 0.5844 0.2910 0.4342 1
O O25 1 0.7370 0.6527 0.2764 1
O O26 1 0.7401 0.1049 0.1998 1
O O27 1 0.7548 0.8920 0.7016 1
O O28 1 0.7634 0.3484 0.7778 1
O O29 1 0.9232 0.7069 0.9342 1
O O30 1 0.9879 0.5642 0.5599 1
O O31 1 0.9936 0.3836 0.0893 1
] | 0.713 | 0.109 | 0.2572 | 0.0992 |
MP | Na3Li3Co2F12 | data_[Na24Li24Co16F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5194]
_cell_length_b [12.5194]
_cell_length_c [12.5194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na3Li3Co2F12]
_chemical_formula_sum '[Na24 Li24 Co16 F96]'
_cell_volume [1962.2206]
_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 24 0.0000 0.2500 0.1250 1
Li Li1 24 0.0000 0.2500 0.3750 1
Co Co2 16 0.0000 0.0000 0.0000 1
F F3 96 0.0304 0.0472 0.6441 1
] | 1.897 | 0.001 | 0.4435 | 0.0024 |
MP | LiSn4P7O24 | data_[Li2Sn8P14O48]
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 [P-1]
_cell_length_a [10.5433]
_cell_length_b [11.0343]
_cell_length_c [11.4327]
_cell_angle_alpha [109.0539]
_cell_angle_beta [111.8959]
_cell_angle_gamma [104.2825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSn4P7O24]
_chemical_formula_sum '[Li2 Sn8 P14 O48]'
_cell_volume [1058.5599]
_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 0.4016 0.5827 0.2813 1
Sn Sn1 2 0.0111 0.3702 0.0815 1
Sn Sn2 2 0.0174 0.1970 0.6010 1
Sn Sn3 2 0.4950 0.3475 0.0973 1
Sn Sn4 2 0.4971 0.0912 0.2460 1
P P5 2 0.2063 0.9337 0.2637 1
P P6 2 0.2155 0.1871 0.2176 1
P P7 2 0.2258 0.6218 0.4476 1
P P8 2 0.2437 0.4831 0.9584 1
P P9 2 0.2527 0.0409 0.7533 1
P P10 2 0.2610 0.8407 0.8751 1
P P11 2 0.2618 0.3776 0.5075 1
O O12 2 0.0972 0.2029 0.1075 1
O O13 2 0.0989 0.4920 0.9701 1
O O14 2 0.1033 0.6693 0.4507 1
O O15 2 0.1136 0.0183 0.6197 1
O O16 2 0.1308 0.7093 0.8329 1
O O17 2 0.1313 0.7966 0.1279 1
O O18 2 0.1356 0.2623 0.4921 1
O O19 2 0.1435 0.0464 0.2233 1
O O20 2 0.1701 0.9225 0.3767 1
O O21 2 0.1868 0.9205 0.7928 1
O O22 2 0.1930 0.3782 0.8039 1
O O23 2 0.2007 0.4932 0.4893 1
O O24 2 0.2207 0.5621 0.3029 1
O O25 2 0.2857 0.3162 0.3713 1
O O26 2 0.3145 0.4373 0.0728 1
O O27 2 0.3167 0.1835 0.8781 1
O O28 2 0.3505 0.1888 0.1947 1
O O29 2 0.3537 0.9422 0.0343 1
O O30 2 0.3553 0.6291 0.0007 1
O O31 2 0.3667 0.8034 0.8171 1
O O32 2 0.3686 0.0101 0.7106 1
O O33 2 0.3787 0.0025 0.3253 1
O O34 2 0.3879 0.7345 0.5580 1
O O35 2 0.4163 0.4415 0.6343 1
] | 0.318 | 0.088 | 0.1508 | 0.0842 |
MP | Ca5BC4Cl3 | data_[Ca20B4C16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8856]
_cell_length_b [14.0595]
_cell_length_c [18.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca5BC4Cl3]
_chemical_formula_sum '[Ca20 B4 C16 Cl12]'
_cell_volume [1020.9797]
_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 0.0000 0.0548 0.1411 1
Ca Ca1 8 0.0000 0.3629 0.0626 1
Ca Ca2 4 0.0000 0.1560 0.7500 1
B B3 4 0.0000 0.4656 0.2500 1
C C4 8 0.0000 0.0418 0.5117 1
C C5 8 0.0000 0.4504 0.1732 1
Cl Cl6 8 0.0000 0.2842 0.5854 1
Cl Cl7 4 0.0000 0.1938 0.2500 1
] | 0.734 | 0.036 | 0.2618 | 0.042 |
MP | Cr(B3H8)2 | data_[Cr1B6H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4752]
_cell_length_b [5.8843]
_cell_length_c [8.9893]
_cell_angle_alpha [105.9331]
_cell_angle_beta [92.4534]
_cell_angle_gamma [111.6207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr(B3H8)2]
_chemical_formula_sum '[Cr1 B6 H16]'
_cell_volume [208.8466]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.5000 0.5000 1
B B1 2 0.1109 0.3356 0.1323 1
B B2 2 0.2660 0.3084 0.3129 1
B B3 2 0.3125 0.6119 0.3047 1
H H4 2 0.0734 0.2143 0.3992 1
H H5 2 0.1264 0.1292 0.1856 1
H H6 2 0.1419 0.7154 0.3829 1
H H7 2 0.1797 0.7382 0.8975 1
H H8 2 0.2019 0.6079 0.1714 1
H H9 2 0.2561 0.3086 0.0240 1
H H10 2 0.4104 0.2354 0.6687 1
H H11 2 0.4814 0.7157 0.6581 1
] | 1.028 | 0.05 | 0.3199 | 0.0544 |
MP | K3V3O8 | data_[K3V3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7555]
_cell_length_b [5.7555]
_cell_length_c [7.5613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3V3O8]
_chemical_formula_sum '[K3 V3 O8]'
_cell_volume [216.9169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.6914 1
K K1 1 0.0000 0.0000 0.0000 1
V V2 2 0.3333 0.6667 0.2605 1
V V3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1666 0.8334 0.3403 1
O O5 2 0.3333 0.6667 0.0380 1
] | 1.856 | 0.0 | 0.4388 | 0.0 |
MP | NaS2N(O2F)2 | data_[Na4S8N4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5619]
_cell_length_b [9.3234]
_cell_length_c [9.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaS2N(O2F)2]
_chemical_formula_sum '[Na4 S8 N4 O16 F8]'
_cell_volume [622.6106]
_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 0.2449 0.0164 0.4316 1
S S1 4 0.1360 0.7248 0.6124 1
S S2 4 0.4787 0.2195 0.7702 1
N N3 4 0.3340 0.7059 0.1403 1
O O4 4 0.0044 0.6639 0.0507 1
O O5 4 0.1071 0.6340 0.7294 1
O O6 4 0.3323 0.1799 0.2578 1
O O7 4 0.4834 0.1379 0.6377 1
F F8 4 0.1238 0.6187 0.4733 1
F F9 4 0.4489 0.0992 0.8855 1
] | 5.509 | 0.085 | 0.6975 | 0.082 |
MP | CaNd2BeO5 | data_[Ca4Nd8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5222]
_cell_length_b [6.5309]
_cell_length_c [7.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaNd2BeO5]
_chemical_formula_sum '[Ca4 Nd8 Be4 O20]'
_cell_volume [448.4175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1757 0.9217 0.9795 1
Nd Nd1 4 0.0237 0.4024 0.7457 1
Nd Nd2 4 0.1721 0.9269 0.5272 1
Be Be3 4 0.1034 0.1929 0.2485 1
O O4 4 0.0112 0.9806 0.2505 1
O O5 4 0.0707 0.3122 0.0572 1
O O6 4 0.0728 0.3069 0.4421 1
O O7 4 0.2233 0.6404 0.7503 1
O O8 4 0.2258 0.6670 0.2490 1
] | 3.95 | 0.016 | 0.6147 | 0.0221 |
MP | Tl2(IO3)3 | data_[Tl4I6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2188]
_cell_length_b [7.2496]
_cell_length_c [10.7003]
_cell_angle_alpha [86.8057]
_cell_angle_beta [72.9553]
_cell_angle_gamma [72.2368]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2(IO3)3]
_chemical_formula_sum '[Tl4 I6 O18]'
_cell_volume [509.5130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.1593 0.5311 0.6014 1
Tl Tl1 1 0.0000 0.5000 0.0000 1
Tl Tl2 1 0.5000 0.0000 0.0000 1
I I3 2 0.0341 0.0249 0.8090 1
I I4 2 0.4122 0.9469 0.3700 1
I I5 2 0.4462 0.4620 0.1916 1
O O6 2 0.0400 0.0490 0.3253 1
O O7 2 0.0774 0.7119 0.1868 1
O O8 2 0.1569 0.0476 0.0500 1
O O9 2 0.2875 0.6466 0.8090 1
O O10 2 0.3200 0.3340 0.3247 1
O O11 2 0.3372 0.0642 0.6082 1
O O12 2 0.4103 0.7006 0.4167 1
O O13 2 0.4356 0.3272 0.0505 1
O O14 2 0.4668 0.1234 0.8086 1
] | 1.919 | 0.0 | 0.4461 | 0.0 |
MP | La24Ni16O55 | data_[La48Ni32O110]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3369]
_cell_length_b [20.2144]
_cell_length_c [11.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La24Ni16O55]
_chemical_formula_sum '[La48 Ni32 O110]'
_cell_volume [2461.8330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0001 0.1788 0.2498 1
La La1 8 0.2488 0.3207 0.8751 1
La La2 8 0.2497 0.1788 0.6256 1
La La3 4 0.0000 0.3214 0.5000 1
La La4 4 0.0000 0.3218 0.0000 1
La La5 4 0.0002 0.0000 0.2707 1
La La6 4 0.2328 0.5000 0.8657 1
La La7 4 0.2398 0.5000 0.3701 1
La La8 2 0.0000 0.5000 0.0000 1
La La9 2 0.0000 0.5000 0.5000 1
Ni Ni10 8 0.0005 0.3996 0.2503 1
Ni Ni11 8 0.2485 0.0982 0.3727 1
Ni Ni12 8 0.2485 0.0981 0.8759 1
Ni Ni13 4 0.0000 0.1001 0.5000 1
Ni Ni14 4 0.0000 0.1026 0.0000 1
O O15 8 0.0023 0.2937 0.7507 1
O O16 8 0.1222 0.0898 0.1830 1
O O17 8 0.1224 0.0900 0.9395 1
O O18 8 0.1244 0.0980 0.4367 1
O O19 8 0.1245 0.0982 0.6877 1
O O20 8 0.1250 0.3997 0.1875 1
O O21 8 0.1250 0.4019 0.9370 1
O O22 8 0.1253 0.4021 0.6882 1
O O23 8 0.1254 0.4000 0.4374 1
O O24 8 0.2444 0.2050 0.3667 1
O O25 8 0.2451 0.2048 0.8778 1
O O26 4 0.0000 0.2050 0.0000 1
O O27 4 0.0000 0.2059 0.5000 1
O O28 4 0.0007 0.5000 0.7505 1
O O29 4 0.2409 0.5000 0.1280 1
O O30 4 0.2410 0.5000 0.6135 1
O O31 2 0.0000 0.0000 0.5000 1
] | 0.06 | 0.088 | 0.0434 | 0.0842 |
MP | BaLaBr5 | data_[Ba8La8Br40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.2310]
_cell_length_b [7.6927]
_cell_length_c [15.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLaBr5]
_chemical_formula_sum '[Ba8 La8 Br40]'
_cell_volume [1962.4723]
_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 4 0.0928 0.2500 0.8110 1
Ba Ba1 4 0.1051 0.7500 0.5214 1
La La2 4 0.1025 0.2500 0.2105 1
La La3 4 0.2212 0.7500 0.0371 1
Br Br4 8 0.0278 0.5096 0.3264 1
Br Br5 8 0.0764 0.5210 0.0780 1
Br Br6 8 0.2226 0.5128 0.6727 1
Br Br7 8 0.2482 0.5241 0.4095 1
Br Br8 4 0.0757 0.7500 0.8387 1
Br Br9 4 0.0935 0.2500 0.5189 1
] | 2.904 | 0.085 | 0.5405 | 0.082 |
MP | SrCaB5H2ClO10 | data_[Sr1Ca1B5H2Cl1O10]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4245]
_cell_length_b [6.5804]
_cell_length_c [6.7296]
_cell_angle_alpha [74.4761]
_cell_angle_beta [61.5688]
_cell_angle_gamma [60.8849]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCaB5H2ClO10]
_chemical_formula_sum '[Sr1 Ca1 B5 H2 Cl1 O10]'
_cell_volume [218.3318]
_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 1 0.6755 0.3766 0.2927 1
Ca Ca1 1 0.5646 0.8317 0.7447 1
B B2 1 0.0292 0.3549 0.6197 1
B B3 1 0.0504 0.9475 0.7390 1
B B4 1 0.1673 0.5025 0.8319 1
B B5 1 0.2674 0.3898 0.1681 1
B B6 1 0.6289 0.2766 0.7790 1
H H7 1 0.6978 0.8989 0.2471 1
H H8 1 0.9567 0.8336 0.2723 1
Cl Cl9 1 0.3428 0.8645 0.2037 1
O O10 1 0.0777 0.4628 0.0892 1
O O11 1 0.1509 0.1054 0.6981 1
O O12 1 0.2089 0.7215 0.7732 1
O O13 1 0.2203 0.3868 0.3897 1
O O14 1 0.4229 0.3135 0.7208 1
O O15 1 0.5265 0.3358 0.0167 1
O O16 1 0.7660 0.9267 0.3358 1
O O17 1 0.7785 0.4105 0.6168 1
O O18 1 0.8023 0.0201 0.7568 1
O O19 1 0.9702 0.5159 0.7746 1
] | 4.97 | 0.01 | 0.6716 | 0.0152 |
MP | K2RbNdV2O8 | data_[K2Rb1Nd1V2O8]
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
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1523]
_cell_length_b [6.1523]
_cell_length_c [7.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbNdV2O8]
_chemical_formula_sum '[K2 Rb1 Nd1 V2 O8]'
_cell_volume [261.2235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7036 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Nd Nd2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2487 1
O O4 6 0.1776 0.3553 0.3252 1
O O5 2 0.3333 0.6667 0.0377 1
] | 3.43 | 0.0 | 0.5803 | 0.0 |
MP | LiY2Tc | data_[Li2Y4Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1851]
_cell_length_b [11.9111]
_cell_length_c [16.7886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiY2Tc]
_chemical_formula_sum '[Li2 Y4 Tc2]'
_cell_volume [2236.6881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.2031 0.5000 0.5000 1
Tc Tc2 2 0.0000 0.5000 0.5000 1
] | 0.432 | 2.449 | 0.186 | 0.7224 |
MP | La2Mn(SeO)2 | data_[La16Mn8Se16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.8461]
_cell_length_b [16.6355]
_cell_length_c [4.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [La2Mn(SeO)2]
_chemical_formula_sum '[La16 Mn8 Se16 O16]'
_cell_volume [1197.5211]
_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
[
La La0 4 0.0842 0.3231 0.5058 1
La La1 4 0.0864 0.8296 0.0016 1
La La2 4 0.0887 0.0224 0.5005 1
La La3 4 0.0888 0.5161 0.0052 1
Mn Mn4 4 0.2226 0.6652 0.5092 1
Mn Mn5 4 0.2490 0.3884 0.0172 1
Se Se6 4 0.0627 0.1724 0.0060 1
Se Se7 4 0.0747 0.6697 0.5022 1
Se Se8 4 0.2480 0.2590 0.5090 1
Se Se9 4 0.2490 0.5119 0.5013 1
O O10 4 0.0432 0.4578 0.5055 1
O O11 4 0.0457 0.9625 0.0009 1
O O12 4 0.1337 0.3784 0.0066 1
O O13 4 0.1367 0.8834 0.5023 1
] | 1.65 | 0.0 | 0.4135 | 0.0 |
MP | BrNO | data_[Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4929]
_cell_length_b [6.2616]
_cell_length_c [7.9545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BrNO]
_chemical_formula_sum '[Br4 N4 O4]'
_cell_volume [266.3935]
_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
[
Br Br0 4 0.1807 0.6295 0.9120 1
N N1 4 0.2328 0.1732 0.6463 1
O O2 4 0.2568 0.1638 0.0946 1
] | 1.316 | 0.044 | 0.3671 | 0.0492 |
MP | Pr(CdP)3 | data_[Pr2Cd6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3245]
_cell_length_b [4.3245]
_cell_length_c [21.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Pr(CdP)3]
_chemical_formula_sum '[Pr2 Cd6 P6]'
_cell_volume [344.1663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.3333 0.6667 0.1265 1
Cd Cd2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5777 1
P P4 2 0.3333 0.6667 0.2500 1
] | 0.514 | 0.0 | 0.2088 | 0.0 |
MP | Cr3WO8 | data_[Cr6W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9901]
_cell_length_b [5.9901]
_cell_length_c [9.1875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cr3WO8]
_chemical_formula_sum '[Cr6 W2 O16]'
_cell_volume [285.4922]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 6 0.1704 0.3408 0.2141 1
W W1 2 0.3333 0.6667 0.4937 1
O O2 6 0.0482 0.5241 0.3429 1
O O3 6 0.1746 0.3492 0.5964 1
O O4 2 0.0000 0.0000 0.2956 1
O O5 2 0.3333 0.6667 0.1086 1
] | 0.41 | 0.097 | 0.1796 | 0.0907 |
MP | Fe5(OF4)2 | data_[Fe10O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0553]
_cell_length_b [4.7690]
_cell_length_c [10.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe5(OF4)2]
_chemical_formula_sum '[Fe10 O4 F16]'
_cell_volume [369.3896]
_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
[
Fe Fe0 4 0.1967 0.0211 0.2872 1
Fe Fe1 4 0.3763 0.0267 0.0936 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1779 0.2096 0.1082 1
F F4 4 0.0215 0.6926 0.1831 1
F F5 4 0.2211 0.6942 0.9744 1
F F6 4 0.3945 0.1934 0.9234 1
F F7 4 0.4202 0.6966 0.7715 1
] | 0.123 | 0.108 | 0.0753 | 0.0985 |
MP | Bi(PO3)3 | data_[Bi4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2780]
_cell_length_b [7.0430]
_cell_length_c [13.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(PO3)3]
_chemical_formula_sum '[Bi4 P12 O36]'
_cell_volume [711.3241]
_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
[
Bi Bi0 4 0.2405 0.6367 0.5695 1
P P1 4 0.2369 0.1847 0.8646 1
P P2 4 0.2940 0.1084 0.6579 1
P P3 4 0.2941 0.6013 0.8262 1
O O4 4 0.0881 0.1094 0.9270 1
O O5 4 0.1926 0.0964 0.3455 1
O O6 4 0.2011 0.0887 0.7606 1
O O7 4 0.2056 0.5365 0.0905 1
O O8 4 0.2173 0.6753 0.7305 1
O O9 4 0.2799 0.7293 0.9107 1
O O10 4 0.2949 0.1885 0.1276 1
O O11 4 0.4309 0.1556 0.9043 1
O O12 4 0.4988 0.0321 0.6869 1
] | 4.617 | 0.0 | 0.6532 | 0.0 |
MP | CsAgPSe3 | data_[Cs4Ag4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9652]
_cell_length_b [12.7433]
_cell_length_c [10.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAgPSe3]
_chemical_formula_sum '[Cs4 Ag4 P4 Se12]'
_cell_volume [777.6688]
_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 0.2635 0.6688 0.0153 1
Ag Ag1 4 0.3178 0.0590 0.8615 1
P P2 4 0.1499 0.0399 0.1123 1
Se Se3 4 0.0073 0.0888 0.2435 1
Se Se4 4 0.2589 0.1778 0.0410 1
Se Se5 4 0.4271 0.5796 0.7450 1
] | 1.431 | 0.0 | 0.384 | 0.0 |
MP | KBiN(ClO)3 | data_[K4Bi4N4Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0224]
_cell_length_b [8.5314]
_cell_length_c [10.4521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBiN(ClO)3]
_chemical_formula_sum '[K4 Bi4 N4 Cl12 O12]'
_cell_volume [825.8232]
_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 0.3571 0.0850 0.6945 1
Bi Bi1 4 0.1363 0.5803 0.7230 1
N N2 4 0.3249 0.7203 0.5572 1
Cl Cl3 4 0.0414 0.5611 0.1910 1
Cl Cl4 4 0.1357 0.1285 0.0331 1
Cl Cl5 4 0.3509 0.0921 0.3715 1
O O6 4 0.2163 0.7054 0.9743 1
O O7 4 0.3498 0.7331 0.6888 1
O O8 4 0.4052 0.6376 0.5192 1
] | 3.097 | 0.006 | 0.5558 | 0.0101 |
MP | Cs2KZrOF5 | data_[Cs4K2Zr2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.6786]
_cell_length_b [6.6786]
_cell_length_c [9.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Cs2KZrOF5]
_chemical_formula_sum '[Cs4 K2 Zr2 O2 F10]'
_cell_volume [424.9921]
_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 0.0000 0.5000 0.2481 1
K K1 2 0.0000 0.0000 0.5027 1
Zr Zr2 2 0.0000 0.0000 0.9821 1
O O3 2 0.0000 0.0000 0.7832 1
F F4 8 0.2214 0.2214 0.0040 1
F F5 2 0.0000 0.0000 0.2198 1
] | 4.513 | 0.0 | 0.6476 | 0.0 |
MP | Na3InN2 | data_[Na48In16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.3600]
_cell_length_b [11.3600]
_cell_length_c [11.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Na3InN2]
_chemical_formula_sum '[Na48 In16 N32]'
_cell_volume [1466.0143]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0983 0.1422 0.8779 1
In In1 16 0.1366 0.1366 0.1366 1
N N2 24 0.0000 0.2500 0.0384 1
N N3 8 0.2500 0.2500 0.2500 1
] | 0.071 | 0.11 | 0.0495 | 0.0999 |
MP | B2H20C6N3Cl5 | data_[B12H120C36N18Cl30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [10.3671]
_cell_length_b [10.3671]
_cell_length_c [31.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [B2H20C6N3Cl5]
_chemical_formula_sum '[B12 H120 C36 N18 Cl30]'
_cell_volume [2916.0829]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 6 0.2839 0.6794 0.5582 1
B B1 6 0.3008 0.6127 0.2708 1
H H2 6 0.0175 0.9811 0.8831 1
H H3 6 0.0195 0.1679 0.4117 1
H H4 6 0.0387 0.8637 0.4149 1
H H5 6 0.0433 0.9538 0.0299 1
H H6 6 0.0593 0.1956 0.7975 1
H H7 6 0.0693 0.8243 0.2272 1
H H8 6 0.0800 0.2455 0.6066 1
H H9 6 0.0899 0.8178 0.0459 1
H H10 6 0.1201 0.4223 0.9804 1
H H11 6 0.1315 0.6775 0.8298 1
H H12 6 0.1422 0.7210 0.6268 1
H H13 6 0.1472 0.5591 0.4833 1
H H14 6 0.1591 0.4618 0.1498 1
H H15 6 0.1782 0.7384 0.6836 1
H H16 6 0.1785 0.6403 0.3482 1
H H17 6 0.1924 0.4283 0.2043 1
H H18 6 0.2607 0.6977 0.1233 1
H H19 6 0.2627 0.5320 0.3614 1
H H20 6 0.2726 0.5594 0.7913 1
H H21 6 0.2782 0.6264 0.7122 1
C C22 6 0.0437 0.1208 0.7709 1
C C23 6 0.0604 0.8992 0.0576 1
C C24 6 0.2281 0.7590 0.6517 1
C C25 6 0.2432 0.4885 0.1746 1
C C26 6 0.2657 0.6271 0.4761 1
C C27 6 0.2852 0.6451 0.3528 1
N N28 6 0.0809 0.9011 0.2512 1
N N29 6 0.3128 0.6839 0.6472 1
N N30 6 0.3231 0.6474 0.1816 1
Cl Cl31 6 0.0888 0.5191 0.5622 1
Cl Cl32 6 0.0999 0.5599 0.2695 1
Cl Cl33 6 0.1212 0.6878 0.9430 1
Cl Cl34 6 0.1410 0.4156 0.8831 1
Cl Cl35 3 0.0000 0.2764 0.6667 1
Cl Cl36 3 0.0000 0.7181 0.1667 1
] | 0.433 | 0.208 | 0.1863 | 0.1606 |
MP | Li5Mn2(PO4)3 | data_[Li10Mn4P6O24]
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 [P1]
_cell_length_a [8.5026]
_cell_length_b [8.5347]
_cell_length_c [9.3852]
_cell_angle_alpha [90.3397]
_cell_angle_beta [115.6263]
_cell_angle_gamma [119.4449]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2(PO4)3]
_chemical_formula_sum '[Li10 Mn4 P6 O24]'
_cell_volume [513.6152]
_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 0.0214 0.3049 0.1042 1
Li Li1 1 0.0936 0.2177 0.6021 1
Li Li2 1 0.2167 0.2720 0.9092 1
Li Li3 1 0.3141 0.5118 0.3920 1
Li Li4 1 0.3270 0.7772 0.5914 1
Li Li5 1 0.3746 0.0549 0.1072 1
Li Li6 1 0.6098 0.9299 0.8942 1
Li Li7 1 0.6648 0.1969 0.4051 1
Li Li8 1 0.8238 0.7533 0.2114 1
Li Li9 1 0.9248 0.6466 0.8503 1
Mn Mn10 1 0.3034 0.1422 0.4458 1
Mn Mn11 1 0.3078 0.6449 0.9736 1
Mn Mn12 1 0.6791 0.3468 0.0223 1
Mn Mn13 1 0.7264 0.8546 0.5701 1
P P14 1 0.1829 0.7336 0.2410 1
P P15 1 0.2002 0.9538 0.7520 1
P P16 1 0.4832 0.5371 0.7459 1
P P17 1 0.4976 0.4420 0.2522 1
P P18 1 0.7846 0.0545 0.2456 1
P P19 1 0.8159 0.2470 0.7578 1
O O20 1 0.0030 0.1571 0.2614 1
O O21 1 0.0168 0.5201 0.1814 1
O O22 1 0.1073 0.8522 0.2790 1
O O23 1 0.1798 0.0239 0.5975 1
O O24 1 0.2409 0.7935 0.1043 1
O O25 1 0.2916 0.4218 0.1159 1
O O26 1 0.3054 0.8412 0.7796 1
O O27 1 0.3355 0.1285 0.9052 1
O O28 1 0.3358 0.4843 0.8185 1
O O29 1 0.3424 0.3962 0.5705 1
O O30 1 0.3717 0.7658 0.4049 1
O O31 1 0.4339 0.2453 0.2849 1
O O32 1 0.5620 0.7399 0.7255 1
O O33 1 0.5883 0.5893 0.4080 1
O O34 1 0.6181 0.1866 0.5920 1
O O35 1 0.6480 0.8566 0.1186 1
O O36 1 0.6504 0.4964 0.1878 1
O O37 1 0.6697 0.5230 0.8575 1
O O38 1 0.6760 0.1622 0.1865 1
O O39 1 0.7580 0.1909 0.8956 1
O O40 1 0.8031 0.0416 0.4174 1
O O41 1 0.9193 0.1436 0.7402 1
O O42 1 0.9778 0.4605 0.8125 1
O O43 1 0.9810 0.8310 0.7331 1
] | 3.988 | 0.05 | 0.617 | 0.0544 |
MP | Li10Mn2Fe3Ni3O16 | data_[Li20Mn4Fe6Ni6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2909]
_cell_length_b [5.9840]
_cell_length_c [9.7866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li10Mn2Fe3Ni3O16]
_chemical_formula_sum '[Li20 Mn4 Fe6 Ni6 O32]'
_cell_volume [602.5956]
_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 0.0966 0.2923 0.4606 1
Li Li1 4 0.4036 0.2043 0.9488 1
Li Li2 2 0.1573 0.5000 0.2322 1
Li Li3 2 0.1961 0.0000 0.9517 1
Li Li4 2 0.3014 0.5000 0.4550 1
Li Li5 2 0.3276 0.0000 0.7331 1
Li Li6 2 0.4955 0.5000 0.5239 1
Li Li7 2 0.4958 0.5000 0.0194 1
Mn Mn8 2 0.1608 0.5000 0.9761 1
Mn Mn9 2 0.3266 0.0000 0.4785 1
Fe Fe10 4 0.4088 0.2440 0.2216 1
Fe Fe11 2 0.3225 0.5000 0.7239 1
Ni Ni12 4 0.0816 0.2532 0.7206 1
Ni Ni13 2 0.1608 0.0000 0.2217 1
O O14 4 0.0713 0.2562 0.1015 1
O O15 4 0.2487 0.2546 0.8424 1
O O16 4 0.2534 0.2294 0.3509 1
O O17 4 0.4068 0.2445 0.5923 1
O O18 2 0.0126 0.5000 0.8521 1
O O19 2 0.1662 0.5000 0.6016 1
O O20 2 0.1680 0.0000 0.5858 1
O O21 2 0.3226 0.5000 0.1012 1
O O22 2 0.3307 0.0000 0.1037 1
O O23 2 0.4817 0.0000 0.3516 1
O O24 2 0.4870 0.5000 0.3325 1
O O25 2 0.4929 0.5000 0.8271 1
] | 0.432 | 0.082 | 0.186 | 0.0798 |
MP | KInBr4 | data_[K4In4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.0567]
_cell_length_b [10.8805]
_cell_length_c [10.8281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [KInBr4]
_chemical_formula_sum '[K4 In4 Br16]'
_cell_volume [949.2013]
_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 0.1784 0.7500 0.7500 1
In In1 4 0.2500 0.0000 0.1797 1
Br Br2 8 0.0027 0.0416 0.6836 1
Br Br3 8 0.1559 0.1838 0.0512 1
] | 2.823 | 0.0 | 0.5339 | 0.0 |
MP | LiCu(PO3)4 | data_[Li4Cu4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3583]
_cell_length_b [13.0714]
_cell_length_c [7.8125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCu(PO3)4]
_chemical_formula_sum '[Li4 Cu4 P16 O48]'
_cell_volume [951.2360]
_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 0.3383 0.1536 0.8163 1
Cu Cu1 4 0.4998 0.3643 0.2409 1
P P2 4 0.0905 0.3486 0.6399 1
P P3 4 0.1454 0.0753 0.1588 1
P P4 4 0.3703 0.4186 0.8038 1
P P5 4 0.3929 0.1604 0.3967 1
O O6 4 0.0089 0.3693 0.4731 1
O O7 4 0.0168 0.3960 0.8018 1
O O8 4 0.1225 0.0413 0.6479 1
O O9 4 0.1318 0.2363 0.6873 1
O O10 4 0.1943 0.1215 0.0012 1
O O11 4 0.2400 0.4087 0.6536 1
O O12 4 0.2511 0.0965 0.3279 1
O O13 4 0.3463 0.3569 0.9577 1
O O14 4 0.3713 0.2682 0.3183 1
O O15 4 0.3960 0.4671 0.3381 1
O O16 4 0.4152 0.1474 0.5849 1
O O17 4 0.4993 0.3721 0.7053 1
] | 0.692 | 0.003 | 0.2525 | 0.0058 |
MP | SmMoO5 | data_[Sm4Mo4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4417]
_cell_length_b [12.8004]
_cell_length_c [7.0943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmMoO5]
_chemical_formula_sum '[Sm4 Mo4 O20]'
_cell_volume [442.0837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.3420 0.0604 0.7153 1
Mo Mo1 4 0.0847 0.1353 0.1450 1
O O2 4 0.0124 0.5752 0.1617 1
O O3 4 0.2193 0.2376 0.7281 1
O O4 4 0.2306 0.6554 0.5794 1
O O5 4 0.2949 0.0607 0.0450 1
O O6 4 0.4581 0.5549 0.0142 1
] | 2.298 | 0.143 | 0.4863 | 0.1217 |
MP | Nd4B4O11F2 | data_[Nd16B16O44F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9785]
_cell_length_b [4.7415]
_cell_length_c [14.0496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd4B4O11F2]
_chemical_formula_sum '[Nd16 B16 O44 F8]'
_cell_volume [931.0230]
_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 8 0.0583 0.4762 0.8706 1
Nd Nd1 8 0.2208 0.4790 0.6286 1
B B2 8 0.0926 0.0197 0.7149 1
B B3 8 0.0944 0.0475 0.0267 1
O O4 8 0.0799 0.3341 0.0364 1
O O5 8 0.0876 0.1258 0.6071 1
O O6 8 0.0997 0.2783 0.2252 1
O O7 8 0.1130 0.0585 0.4377 1
O O8 8 0.1713 0.1819 0.7574 1
O O9 4 0.0000 0.1442 0.7500 1
F F10 8 0.2304 0.4770 0.9244 1
] | 5.117 | 0.021 | 0.6789 | 0.0275 |
MP | Li6Cr9(PO4)8 | data_[Li6Cr9P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9490]
_cell_length_b [9.0522]
_cell_length_c [9.2054]
_cell_angle_alpha [111.7464]
_cell_angle_beta [99.5119]
_cell_angle_gamma [103.5569]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Cr9(PO4)8]
_chemical_formula_sum '[Li6 Cr9 P8 O32]'
_cell_volume [646.5645]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0401 0.7505 0.2678 1
Li Li1 2 0.3058 0.3146 0.3498 1
Li Li2 2 0.3559 0.1025 0.9956 1
Cr Cr3 2 0.2102 0.7248 0.9351 1
Cr Cr4 2 0.2857 0.1251 0.5700 1
Cr Cr5 2 0.3417 0.6919 0.4366 1
Cr Cr6 1 0.0000 0.0000 0.0000 1
Cr Cr7 1 0.0000 0.5000 0.5000 1
Cr Cr8 1 0.5000 0.5000 0.0000 1
P P9 2 0.0386 0.8849 0.6513 1
P P10 2 0.1613 0.3722 0.0888 1
P P11 2 0.3455 0.5575 0.7190 1
P P12 2 0.4080 0.9538 0.2795 1
O O13 2 0.0129 0.6881 0.0211 1
O O14 2 0.0934 0.7497 0.5293 1
O O15 2 0.0974 0.8914 0.8239 1
O O16 2 0.1052 0.0647 0.6624 1
O O17 2 0.1475 0.1688 0.4016 1
O O18 2 0.1602 0.5248 0.7038 1
O O19 2 0.1708 0.4823 0.2685 1
O O20 2 0.2031 0.2130 0.0909 1
O O21 2 0.2765 0.4653 0.0212 1
O O22 2 0.2885 0.8267 0.3165 1
O O23 2 0.3237 0.9550 0.1194 1
O O24 2 0.3817 0.5547 0.5604 1
O O25 2 0.4050 0.4242 0.7552 1
O O26 2 0.4217 0.7324 0.8687 1
O O27 2 0.4343 0.0839 0.7329 1
O O28 2 0.4436 0.1330 0.4244 1
] | 2.734 | 0.015 | 0.5263 | 0.021 |
MP | Ca2AlFeO5 | data_[Ca8Al4Fe4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.4743]
_cell_length_b [5.6864]
_cell_length_c [5.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ca2AlFeO5]
_chemical_formula_sum '[Ca8 Al4 Fe4 O20]'
_cell_volume [447.4990]
_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 0.1099 0.0314 0.0083 1
Al Al1 4 0.2500 0.5773 0.0376 1
Fe Fe2 4 0.0000 0.0000 0.4965 1
O O3 8 0.0140 0.7469 0.2476 1
O O4 8 0.1470 0.0705 0.4658 1
O O5 4 0.2500 0.6470 0.3668 1
] | 0.698 | 0.023 | 0.2538 | 0.0295 |
MP | MnPb(SO4)2 | data_[Mn4Pb4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8590]
_cell_length_b [6.8590]
_cell_length_c [13.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [MnPb(SO4)2]
_chemical_formula_sum '[Mn4 Pb4 S8 O32]'
_cell_volume [658.1776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1664 0.1664 0.0000 1
Pb Pb1 4 0.2497 0.7503 0.7500 1
S S2 8 0.1738 0.2466 0.7571 1
O O3 8 0.0091 0.6398 0.2456 1
O O4 8 0.1108 0.8398 0.0129 1
O O5 8 0.1155 0.2075 0.3263 1
O O6 8 0.1240 0.1708 0.1551 1
] | 3.434 | 0.0 | 0.5806 | 0.0 |
MP | Na3Sc2(PO4)3 | data_[Na12Sc8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6323]
_cell_length_b [9.0572]
_cell_length_c [9.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Sc2(PO4)3]
_chemical_formula_sum '[Na12 Sc8 P12 O48]'
_cell_volume [1057.3323]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1816 0.0698 0.2509 1
Na Na1 4 0.2500 0.2500 0.0000 1
Sc Sc2 8 0.0978 0.2554 0.5546 1
P P3 8 0.1501 0.3991 0.2548 1
P P4 4 0.0000 0.0457 0.7500 1
O O5 8 0.0497 0.3319 0.0909 1
O O6 8 0.0664 0.0525 0.4196 1
O O7 8 0.0793 0.1400 0.7401 1
O O8 8 0.1558 0.3637 0.4264 1
O O9 8 0.1593 0.4317 0.7424 1
O O10 8 0.2423 0.3256 0.2602 1
] | 4.581 | 0.008 | 0.6513 | 0.0128 |
MP | V3P4WO20 | data_[V3P4W1O20]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [6.2041]
_cell_length_b [4.3479]
_cell_length_c [12.4134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [V3P4WO20]
_chemical_formula_sum '[V3 P4 W1 O20]'
_cell_volume [334.8480]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4989 0.2105 0.7467 1
V V1 1 0.0000 0.7854 0.5000 1
P P2 2 0.0012 0.4923 0.7458 1
P P3 1 0.5000 0.4852 0.0000 1
P P4 1 0.5000 0.5011 0.5000 1
W W5 1 0.0000 0.7818 0.0000 1
O O6 2 0.0448 0.7041 0.1512 1
O O7 2 0.0461 0.7082 0.6505 1
O O8 2 0.1969 0.2981 0.7755 1
O O9 2 0.1974 0.2957 0.2732 1
O O10 2 0.2992 0.7044 0.4778 1
O O11 2 0.3047 0.7075 0.9768 1
O O12 2 0.4503 0.2961 0.0989 1
O O13 2 0.4526 0.2974 0.5983 1
O O14 2 0.4998 0.8369 0.7501 1
O O15 1 0.0000 0.1570 0.5000 1
O O16 1 0.0000 0.1870 0.0000 1
] | 0.007 | 0.048 | 0.0079 | 0.0526 |
MP | KYSn | data_[K4Y4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5328]
_cell_length_b [7.5328]
_cell_length_c [7.5328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KYSn]
_chemical_formula_sum '[K4 Y4 Sn4]'
_cell_volume [427.4363]
_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 0.0000 0.0000 0.0000 1
Y Y1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.719 | 0.609 | 0.2585 | 0.336 |
MP | TiCo3(PO4)4 | data_[Ti1Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9023]
_cell_length_b [5.9546]
_cell_length_c [9.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiCo3(PO4)4]
_chemical_formula_sum '[Ti1 Co3 P4 O16]'
_cell_volume [287.7872]
_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
[
Ti Ti0 1 0.0338 0.5000 0.7270 1
Co Co1 1 0.4657 0.5000 0.2309 1
Co Co2 1 0.5305 0.0000 0.7716 1
Co Co3 1 0.9721 0.0000 0.2703 1
P P4 1 0.0672 0.0000 0.5949 1
P P5 1 0.4123 0.0000 0.1003 1
P P6 1 0.6051 0.5000 0.9039 1
P P7 1 0.9105 0.5000 0.3995 1
O O8 2 0.2075 0.2069 0.6703 1
O O9 2 0.2658 0.2035 0.1717 1
O O10 2 0.7580 0.3026 0.8304 1
O O11 2 0.7619 0.2971 0.3321 1
O O12 1 0.1459 0.0000 0.4438 1
O O13 1 0.2220 0.5000 0.3782 1
O O14 1 0.2996 0.5000 0.8681 1
O O15 1 0.3586 0.0000 0.9490 1
O O16 1 0.6452 0.5000 0.0575 1
O O17 1 0.7239 0.0000 0.1276 1
O O18 1 0.7621 0.0000 0.6128 1
O O19 1 0.8589 0.5000 0.5552 1
] | 0.252 | 0.069 | 0.1279 | 0.0698 |
MP | IrSe2 | data_[Ir8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2627]
_cell_length_b [3.8069]
_cell_length_c [6.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrSe2]
_chemical_formula_sum '[Ir8 Se16]'
_cell_volume [487.4100]
_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
[
Ir Ir0 4 0.0766 0.2500 0.5696 1
Ir Ir1 4 0.1950 0.7500 0.0586 1
Se Se2 4 0.0092 0.7500 0.7227 1
Se Se3 4 0.1220 0.2500 0.9519 1
Se Se4 4 0.1384 0.7500 0.4275 1
Se Se5 4 0.2387 0.7500 0.6827 1
] | 0.052 | 0.0 | 0.0389 | 0.0 |
MP | Sc5(CoSn3)6 | data_[Sc40Co48Sn144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.5217]
_cell_length_b [13.5217]
_cell_length_c [26.7611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Sc5(CoSn3)6]
_chemical_formula_sum '[Sc40 Co48 Sn144]'
_cell_volume [4892.8780]
_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
[
Sc Sc0 32 0.1318 0.1329 0.9335 1
Sc Sc1 8 0.0000 0.0000 0.2500 1
Co Co2 32 0.0006 0.2441 0.0001 1
Co Co3 16 0.0000 0.0000 0.1222 1
Sn Sn4 32 0.0039 0.1732 0.6640 1
Sn Sn5 32 0.0040 0.1723 0.3359 1
Sn Sn6 32 0.0886 0.0892 0.4555 1
Sn Sn7 16 0.1730 0.1730 0.2500 1
Sn Sn8 16 0.1737 0.1737 0.7500 1
Sn Sn9 16 0.2187 0.2500 0.3750 1
] | 0.019 | 0.0 | 0.0176 | 0.0 |
MP | Ba16Nb5N19 | data_[Ba32Nb10N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1438]
_cell_length_b [11.6030]
_cell_length_c [14.5502]
_cell_angle_alpha [104.0900]
_cell_angle_beta [101.5423]
_cell_angle_gamma [97.7820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba16Nb5N19]
_chemical_formula_sum '[Ba32 Nb10 N38]'
_cell_volume [1753.9822]
_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 0.0135 0.1264 0.3887 1
Ba Ba1 2 0.0463 0.5399 0.2012 1
Ba Ba2 2 0.0464 0.1517 0.1176 1
Ba Ba3 2 0.0855 0.4858 0.6042 1
Ba Ba4 2 0.1028 0.1880 0.8617 1
Ba Ba5 2 0.1141 0.8414 0.3875 1
Ba Ba6 2 0.1532 0.6620 0.0127 1
Ba Ba7 2 0.2192 0.3809 0.3587 1
Ba Ba8 2 0.3157 0.9957 0.9907 1
Ba Ba9 2 0.3402 0.0012 0.6912 1
Ba Ba10 2 0.3705 0.4901 0.8663 1
Ba Ba11 2 0.3708 0.6921 0.2793 1
Ba Ba12 2 0.3831 0.1241 0.4615 1
Ba Ba13 2 0.4385 0.4694 0.6099 1
Ba Ba14 2 0.4688 0.2250 0.2154 1
Ba Ba15 2 0.4923 0.7667 0.0766 1
Nb Nb16 2 0.2042 0.7614 0.7791 1
Nb Nb17 2 0.2158 0.2461 0.6452 1
Nb Nb18 2 0.2282 0.9404 0.1940 1
Nb Nb19 2 0.2840 0.4034 0.0847 1
Nb Nb20 2 0.3152 0.7101 0.5270 1
N N21 2 0.0352 0.6639 0.7494 1
N N22 2 0.1025 0.3935 0.0390 1
N N23 2 0.1248 0.0787 0.5998 1
N N24 2 0.1259 0.9331 0.0639 1
N N25 2 0.1364 0.3496 0.7366 1
N N26 2 0.1710 0.7771 0.2102 1
N N27 2 0.1727 0.6124 0.4176 1
N N28 2 0.1808 0.9285 0.8073 1
N N29 2 0.1893 0.0703 0.2946 1
N N30 2 0.2098 0.3139 0.5309 1
N N31 2 0.2808 0.7238 0.6616 1
N N32 2 0.3204 0.2481 0.0130 1
N N33 2 0.3256 0.7467 0.8944 1
N N34 2 0.3463 0.4276 0.2283 1
N N35 2 0.3517 0.8707 0.5100 1
N N36 2 0.3685 0.5498 0.0579 1
N N37 2 0.3905 0.2537 0.7124 1
N N38 2 0.4040 0.9701 0.1837 1
N N39 2 0.4739 0.6533 0.5283 1
] | 1.777 | 0.0 | 0.4294 | 0.0 |
MP | Li2V3O6 | data_[Li2V3O6]
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 [P1]
_cell_length_a [5.1169]
_cell_length_b [5.1783]
_cell_length_c [5.2628]
_cell_angle_alpha [99.2938]
_cell_angle_beta [100.4620]
_cell_angle_gamma [119.5940]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V3O6]
_chemical_formula_sum '[Li2 V3 O6]'
_cell_volume [113.9789]
_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 0.3203 0.6717 0.9997 1
Li Li1 1 0.6660 0.3307 0.9995 1
V V2 1 0.1669 0.8359 0.4977 1
V V3 1 0.4996 0.4978 0.5000 1
V V4 1 0.8395 0.1664 0.5014 1
O O5 1 0.0941 0.4436 0.2797 1
O O6 1 0.2525 0.2427 0.7197 1
O O7 1 0.4293 0.0863 0.2830 1
O O8 1 0.5458 0.9025 0.7173 1
O O9 1 0.7724 0.7552 0.2859 1
O O10 1 0.9136 0.5672 0.7161 1
] | 0.977 | 0.052 | 0.3107 | 0.056 |
MP | VP6(WO8)3 | data_[V3P18W9O72]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7872]
_cell_length_b [8.7872]
_cell_length_c [22.0277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [VP6(WO8)3]
_chemical_formula_sum '[V3 P18 W9 O72]'
_cell_volume [1472.9915]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.1416 1
P P1 9 0.0004 0.2838 0.2487 1
P P2 9 0.0035 0.7134 0.7501 1
W W3 3 0.0000 0.0000 0.3577 1
W W4 3 0.0000 0.0000 0.6428 1
W W5 3 0.0000 0.0000 0.8576 1
O O6 9 0.0213 0.8243 0.6930 1
O O7 9 0.0266 0.1963 0.9102 1
O O8 9 0.0305 0.2024 0.1936 1
O O9 9 0.0315 0.8329 0.4097 1
O O10 9 0.1586 0.4645 0.9743 1
O O11 9 0.1609 0.4705 0.2580 1
O O12 9 0.1613 0.6955 0.4735 1
O O13 9 0.1643 0.6966 0.7555 1
] | 1.642 | 0.01 | 0.4125 | 0.0152 |
MP | MnVP2(HO5)2 | data_[Mn1V1P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [P-1]
_cell_length_a [5.1791]
_cell_length_b [5.2557]
_cell_length_c [7.2450]
_cell_angle_alpha [105.7783]
_cell_angle_beta [108.4599]
_cell_angle_gamma [100.5456]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnVP2(HO5)2]
_chemical_formula_sum '[Mn1 V1 P2 H2 O10]'
_cell_volume [172.0093]
_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 0.0000 0.0000 0.0000 1
V V1 1 0.0000 0.0000 0.5000 1
P P2 2 0.3244 0.6708 0.7743 1
H H3 2 0.3449 0.9947 0.3168 1
O O4 2 0.1083 0.6850 0.8796 1
O O5 2 0.1339 0.9572 0.2697 1
O O6 2 0.2548 0.3648 0.6362 1
O O7 2 0.3063 0.8540 0.6358 1
O O8 2 0.3677 0.2376 0.0630 1
] | 1.179 | 0.047 | 0.3457 | 0.0518 |
MP | Sb2Te2Se | data_[Sb6Te6Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2541]
_cell_length_b [4.2541]
_cell_length_c [30.8355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sb2Te2Se]
_chemical_formula_sum '[Sb6 Te6 Se3]'
_cell_volume [483.2762]
_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
[
Sb Sb0 3 0.0000 0.0000 0.3977 1
Sb Sb1 3 0.0000 0.0000 0.5989 1
Te Te2 3 0.0000 0.0000 0.7881 1
Te Te3 3 0.0000 0.0000 0.9975 1
Se Se4 3 0.0000 0.0000 0.2178 1
] | 0.485 | 0.032 | 0.201 | 0.0383 |
MP | Ho2ZnS4 | data_[Ho8Zn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5169]
_cell_length_b [7.8511]
_cell_length_c [6.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2ZnS4]
_chemical_formula_sum '[Ho8 Zn4 S16]'
_cell_volume [672.8353]
_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
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
Ho Ho1 4 0.2332 0.2500 0.4992 1
Zn Zn2 4 0.0954 0.7500 0.5844 1
S S3 8 0.1685 0.5124 0.7547 1
S S4 4 0.0673 0.2500 0.2587 1
S S5 4 0.0918 0.7500 0.2218 1
] | 2.342 | 0.013 | 0.4906 | 0.0188 |
MP | AlSeBr7 | data_[Al2Se2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1242]
_cell_length_b [6.8214]
_cell_length_c [15.2987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlSeBr7]
_chemical_formula_sum '[Al2 Se2 Br14]'
_cell_volume [717.3871]
_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 0.3013 0.0017 0.1628 1
Se Se1 2 0.0029 0.4026 0.0036 1
Br Br2 2 0.1055 0.3992 0.3977 1
Br Br3 2 0.3230 0.3368 0.6660 1
Br Br4 2 0.3599 0.1289 0.0299 1
Br Br5 2 0.5245 0.1297 0.2898 1
Br Br6 2 0.7572 0.3981 0.5362 1
Br Br7 2 0.7979 0.1796 0.9008 1
Br Br8 2 0.9926 0.1212 0.1630 1
] | 2.194 | 0.017 | 0.4758 | 0.0232 |
MP | SnPb7N6 | data_[Sn4Pb28N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7541]
_cell_length_b [7.3360]
_cell_length_c [13.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SnPb7N6]
_chemical_formula_sum '[Sn4 Pb28 N24]'
_cell_volume [1231.5996]
_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 4 0.0000 0.1459 0.2500 1
Pb Pb1 8 0.0022 0.2393 0.5233 1
Pb Pb2 8 0.2205 0.1949 0.1203 1
Pb Pb3 8 0.2394 0.0324 0.8602 1
Pb Pb4 4 0.0000 0.4207 0.7500 1
N N5 8 0.0459 0.0406 0.1100 1
N N6 8 0.1197 0.3507 0.2567 1
N N7 8 0.1796 0.2921 0.9588 1
] | 0.453 | 0.402 | 0.1921 | 0.2556 |
MP | Ba21(Cd2Sb9)2 | data_[Ba168Cd32Sb144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.4624]
_cell_length_b [19.3377]
_cell_length_c [37.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba21(Cd2Sb9)2]
_chemical_formula_sum '[Ba168 Cd32 Sb144]'
_cell_volume [13508.4992]
_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 16 0.1194 0.1075 0.9609 1
Ba Ba1 16 0.1225 0.1080 0.7775 1
Ba Ba2 16 0.1255 0.0501 0.5607 1
Ba Ba3 16 0.1314 0.1388 0.2813 1
Ba Ba4 16 0.1527 0.0893 0.0757 1
Ba Ba5 16 0.1606 0.0971 0.1771 1
Ba Ba6 16 0.1624 0.3393 0.9686 1
Ba Ba7 16 0.1699 0.0626 0.6702 1
Ba Ba8 16 0.1758 0.2359 0.8709 1
Ba Ba9 8 0.0000 0.1045 0.3778 1
Ba Ba10 8 0.0000 0.2310 0.7039 1
Ba Ba11 8 0.0000 0.2444 0.5425 1
Cd Cd12 16 0.1181 0.2295 0.6269 1
Cd Cd13 8 0.0000 0.0096 0.1456 1
Cd Cd14 8 0.0000 0.1485 0.8731 1
Sb Sb15 16 0.1363 0.4389 0.3700 1
Sb Sb16 16 0.1820 0.0878 0.3782 1
Sb Sb17 16 0.1937 0.2271 0.5574 1
Sb Sb18 16 0.1968 0.2320 0.7009 1
Sb Sb19 8 0.0000 0.0225 0.7116 1
Sb Sb20 8 0.0000 0.0452 0.0300 1
Sb Sb21 8 0.0000 0.0608 0.2231 1
Sb Sb22 8 0.0000 0.0696 0.4841 1
Sb Sb23 8 0.0000 0.1208 0.6238 1
Sb Sb24 8 0.0000 0.1594 0.1252 1
Sb Sb25 8 0.0000 0.2428 0.8106 1
Sb Sb26 8 0.0000 0.2453 0.9365 1
Sb Sb27 8 0.2456 0.0000 0.0000 1
Sb Sb28 8 0.2500 0.0133 0.2500 1
] | 0.731 | 0.0 | 0.2612 | 0.0 |
MP | Rb2Si5NiO12 | data_[Rb16Si40Ni8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6338]
_cell_length_b [13.8086]
_cell_length_c [13.8982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2Si5NiO12]
_chemical_formula_sum '[Rb16 Si40 Ni8 O96]'
_cell_volume [2616.5337]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1245 0.6270 0.8938 1
Rb Rb1 8 0.1278 0.1356 0.1305 1
Si Si2 8 0.0873 0.1186 0.8591 1
Si Si3 8 0.0971 0.6319 0.1837 1
Si Si4 8 0.1348 0.6655 0.5981 1
Si Si5 8 0.1597 0.0786 0.6401 1
Si Si6 8 0.1684 0.5842 0.3955 1
Ni Ni7 8 0.1162 0.1587 0.4231 1
O O8 8 0.0196 0.1337 0.3214 1
O O9 8 0.0332 0.6305 0.6470 1
O O10 8 0.1016 0.1424 0.5632 1
O O11 8 0.1020 0.0134 0.9140 1
O O12 8 0.1214 0.1064 0.7475 1
O O13 8 0.1322 0.6388 0.2965 1
O O14 8 0.1324 0.6616 0.4805 1
O O15 8 0.1447 0.2019 0.9157 1
O O16 8 0.1490 0.5399 0.1272 1
O O17 8 0.1553 0.7221 0.1284 1
O O18 8 0.2168 0.0613 0.3951 1
O O19 8 0.2194 0.5944 0.6412 1
] | 3.84 | 0.007 | 0.6077 | 0.0115 |
MP | RbLiMg14O15 | data_[Rb1Li1Mg14O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2050]
_cell_length_b [8.2661]
_cell_length_c [10.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbLiMg14O15]
_chemical_formula_sum '[Rb1 Li1 Mg14 O15]'
_cell_volume [359.7896]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.5000 0.4439 1
Li Li1 1 0.0000 0.0000 0.0127 1
Mg Mg2 2 0.0000 0.2432 0.1863 1
Mg Mg3 2 0.0000 0.2688 0.7660 1
Mg Mg4 2 0.5000 0.2401 0.5666 1
Mg Mg5 2 0.5000 0.2403 0.9913 1
Mg Mg6 1 0.0000 0.0000 0.4738 1
Mg Mg7 1 0.0000 0.5000 0.9832 1
Mg Mg8 1 0.5000 0.0000 0.2626 1
Mg Mg9 1 0.5000 0.0000 0.8002 1
Mg Mg10 1 0.5000 0.5000 0.1802 1
Mg Mg11 1 0.5000 0.5000 0.7685 1
O O12 2 0.0000 0.2014 0.5802 1
O O13 2 0.0000 0.2421 0.9820 1
O O14 2 0.5000 0.2308 0.7709 1
O O15 2 0.5000 0.2514 0.2026 1
O O16 1 0.0000 0.0000 0.2522 1
O O17 1 0.0000 0.5000 0.1839 1
O O18 1 0.0000 0.5000 0.7894 1
O O19 1 0.5000 0.0000 0.4649 1
O O20 1 0.5000 0.0000 0.9851 1
O O21 1 0.5000 0.5000 0.5769 1
O O22 1 0.5000 0.5000 0.9809 1
] | 1.267 | 0.196 | 0.3596 | 0.1537 |
MP | K2ErAgCl6 | data_[K8Er4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6779]
_cell_length_b [10.6779]
_cell_length_c [10.6779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ErAgCl6]
_chemical_formula_sum '[K8 Er4 Ag4 Cl24]'
_cell_volume [1217.4577]
_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
Er Er1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2441 1
] | 3.644 | 0.032 | 0.595 | 0.0383 |
MP | AlO2 | data_[Al4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3357]
_cell_length_b [2.9189]
_cell_length_c [4.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlO2]
_chemical_formula_sum '[Al4 O8]'
_cell_volume [130.8201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1621 0.2500 0.9445 1
O O1 4 0.0347 0.7500 0.1525 1
O O2 4 0.2256 0.7500 0.7525 1
] | 0.137 | 0.229 | 0.0817 | 0.1722 |
MP | MnAsH2O5 | data_[Mn4As4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [C2/c]
_cell_length_a [7.0544]
_cell_length_b [8.0698]
_cell_length_c [7.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnAsH2O5]
_chemical_formula_sum '[Mn4 As4 H8 O20]'
_cell_volume [403.8113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.0000 1
As As1 4 0.0000 0.4323 0.2500 1
H H2 8 0.0843 0.0347 0.7016 1
O O3 8 0.0277 0.3090 0.0780 1
O O4 8 0.2183 0.4487 0.8444 1
O O5 4 0.0000 0.1087 0.7500 1
] | 2.253 | 0.0 | 0.4818 | 0.0 |
MP | NiPH16NO10 | data_[Ni2P2H32N2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9700]
_cell_length_b [6.0832]
_cell_length_c [11.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NiPH16NO10]
_chemical_formula_sum '[Ni2 P2 H32 N2 O20]'
_cell_volume [476.6375]
_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
[
Ni Ni0 2 0.0000 0.6277 0.6277 1
P P1 2 0.0000 0.0030 0.9994 1
H H2 4 0.1178 0.0053 0.5091 1
H H3 4 0.1202 0.5345 0.2486 1
H H4 4 0.1803 0.1713 0.1983 1
H H5 4 0.1812 0.3803 0.9857 1
H H6 4 0.1992 0.7915 0.8195 1
H H7 4 0.2435 0.3709 0.4974 1
H H8 2 0.0000 0.1782 0.6632 1
H H9 2 0.0000 0.2817 0.7963 1
H H10 2 0.0000 0.6541 0.3584 1
H H11 2 0.0000 0.7787 0.2192 1
N N12 2 0.0000 0.6298 0.2677 1
O O13 4 0.1840 0.8811 0.9566 1
O O14 4 0.2022 0.5278 0.5055 1
O O15 4 0.2249 0.7274 0.7380 1
O O16 2 0.0000 0.0215 0.1377 1
O O17 2 0.0000 0.2389 0.9443 1
O O18 2 0.0000 0.3169 0.7091 1
O O19 2 0.0000 0.9521 0.5530 1
] | 4.963 | 0.0 | 0.6713 | 0.0 |
MP | Li2Fe(CoO3)2 | data_[Li8Fe4Co8O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0389]
_cell_length_b [8.6009]
_cell_length_c [10.0962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Fe(CoO3)2]
_chemical_formula_sum '[Li8 Fe4 Co8 O24]'
_cell_volume [430.7754]
_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 0.0894 0.6774 0.2518 1
Li Li1 4 0.1079 0.3297 0.2541 1
Fe Fe2 2 0.0000 0.0004 0.0000 1
Fe Fe3 2 0.0000 0.4988 0.5000 1
Co Co4 2 0.0000 0.1589 0.5000 1
Co Co5 2 0.0000 0.3350 0.0000 1
Co Co6 2 0.0000 0.6685 0.0000 1
Co Co7 2 0.0000 0.8293 0.5000 1
O O8 4 0.1129 0.4986 0.8959 1
O O9 4 0.1362 0.1795 0.8961 1
O O10 4 0.1423 0.8272 0.8954 1
O O11 4 0.1796 0.6777 0.6117 1
O O12 4 0.1951 0.9939 0.6033 1
O O13 4 0.2063 0.3196 0.6010 1
] | 0.566 | 0.054 | 0.2223 | 0.0577 |
MP | Na2AlFe(SiO3)4 | data_[Na4Al2Fe2Si8O24]
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
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 [C2]
_cell_length_a [9.6692]
_cell_length_b [8.7848]
_cell_length_c [5.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2AlFe(SiO3)4]
_chemical_formula_sum '[Na4 Al2 Fe2 Si8 O24]'
_cell_volume [431.4313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2989 0.5000 1
Na Na1 2 0.0000 0.7015 0.0000 1
Al Al2 2 0.0000 0.9012 0.5000 1
Fe Fe3 2 0.0000 0.0979 0.0000 1
Si Si4 4 0.2082 0.5927 0.5155 1
Si Si5 4 0.2112 0.4107 0.0210 1
O O6 4 0.1098 0.9196 0.8693 1
O O7 4 0.1131 0.0739 0.3945 1
O O8 4 0.1362 0.7593 0.4525 1
O O9 4 0.1429 0.2426 0.9512 1
O O10 4 0.1454 0.4938 0.2378 1
O O11 4 0.1503 0.5077 0.7416 1
] | 2.982 | 0.017 | 0.5468 | 0.0232 |
MP | Na3SmV2O8 | data_[Na36Sm12V24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [29.4028]
_cell_length_b [5.6377]
_cell_length_c [14.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3SmV2O8]
_chemical_formula_sum '[Na36 Sm12 V24 O96]'
_cell_volume [2378.2496]
_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
[
Na Na0 4 0.0610 0.0078 0.4914 1
Na Na1 4 0.0981 0.4906 0.1091 1
Na Na2 4 0.1624 0.0167 0.6724 1
Na Na3 4 0.2217 0.4939 0.5258 1
Na Na4 4 0.2897 0.0022 0.5827 1
Na Na5 4 0.3208 0.4864 0.7050 1
Na Na6 4 0.3895 0.0558 0.4247 1
Na Na7 4 0.4414 0.4920 0.8459 1
Na Na8 4 0.4969 0.0469 0.7648 1
Sm Sm9 4 0.1197 0.4591 0.3648 1
Sm Sm10 4 0.2670 0.0384 0.3304 1
Sm Sm11 4 0.4424 0.4001 0.0993 1
V V12 4 0.0003 0.4511 0.9978 1
V V13 4 0.0547 0.0307 0.7420 1
V V14 4 0.1732 0.0076 0.9509 1
V V15 4 0.2144 0.4862 0.7477 1
V V16 4 0.3320 0.4682 0.9518 1
V V17 4 0.3854 0.0442 0.6921 1
O O18 4 0.0571 0.4630 0.9654 1
O O19 4 0.0687 0.3286 0.7648 1
O O20 4 0.0713 0.1423 0.3384 1
O O21 4 0.0834 0.0666 0.1462 1
O O22 4 0.1444 0.2265 0.5035 1
O O23 4 0.1477 0.2727 0.9819 1
O O24 4 0.1566 0.4962 0.7169 1
O O25 4 0.1716 0.0390 0.3321 1
O O26 4 0.2169 0.4870 0.3668 1
O O27 4 0.2311 0.0017 0.9808 1
O O28 4 0.2386 0.2211 0.7106 1
O O29 4 0.2445 0.2815 0.1986 1
O O30 4 0.3011 0.4480 0.5467 1
O O31 4 0.3166 0.3505 0.3574 1
O O32 4 0.3205 0.1711 0.9224 1
O O33 4 0.3288 0.0257 0.7239 1
O O34 4 0.3902 0.4827 0.4736 1
O O35 4 0.3903 0.0759 0.0814 1
O O36 4 0.4011 0.3465 0.6963 1
O O37 4 0.4207 0.1353 0.2600 1
O O38 4 0.4657 0.1190 0.9247 1
O O39 4 0.4840 0.3505 0.5012 1
O O40 4 0.4960 0.4868 0.7246 1
O O41 4 0.4966 0.0874 0.1063 1
] | 3.692 | 0.013 | 0.5982 | 0.0188 |
MP | Al2FeO4 | data_[Al24Fe12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.8317]
_cell_length_b [5.8317]
_cell_length_c [28.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Al2FeO4]
_chemical_formula_sum '[Al24 Fe12 O48]'
_cell_volume [843.4488]
_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
[
Al Al0 3 0.0030 0.5015 0.7501 1
Al Al1 3 0.0057 0.5028 0.2510 1
Al Al2 3 0.1621 0.3242 0.0834 1
Al Al3 3 0.1649 0.3299 0.5833 1
Al Al4 3 0.3330 0.1665 0.4162 1
Al Al5 3 0.3375 0.1687 0.9160 1
Al Al6 1 0.0000 0.0000 0.4997 1
Al Al7 1 0.3333 0.6667 0.6664 1
Al Al8 1 0.3333 0.6667 0.9780 1
Al Al9 1 0.6667 0.3333 0.1428 1
Al Al10 1 0.6667 0.3333 0.3332 1
Al Al11 1 0.6667 0.3333 0.8325 1
Fe Fe12 1 0.0000 0.0000 0.1893 1
Fe Fe13 1 0.0000 0.0000 0.3099 1
Fe Fe14 1 0.0000 0.0000 0.6873 1
Fe Fe15 1 0.0000 0.0000 0.8132 1
Fe Fe16 1 0.0000 0.0000 0.9996 1
Fe Fe17 1 0.3333 0.6667 0.1682 1
Fe Fe18 1 0.3333 0.6667 0.3554 1
Fe Fe19 1 0.3333 0.6667 0.4785 1
Fe Fe20 1 0.3333 0.6667 0.8546 1
Fe Fe21 1 0.6667 0.3333 0.0223 1
Fe Fe22 1 0.6667 0.3333 0.5205 1
Fe Fe23 1 0.6667 0.3333 0.6456 1
O O24 3 0.0086 0.5043 0.1191 1
O O25 3 0.0413 0.5206 0.6228 1
O O26 3 0.1456 0.2911 0.4556 1
O O27 3 0.1680 0.3360 0.9527 1
O O28 3 0.1795 0.3590 0.2166 1
O O29 3 0.1867 0.3734 0.7112 1
O O30 3 0.2934 0.1467 0.5440 1
O O31 3 0.3011 0.1505 0.0468 1
O O32 3 0.3745 0.1872 0.7889 1
O O33 3 0.3824 0.1912 0.2887 1
O O34 3 0.5211 0.0423 0.8768 1
O O35 3 0.5211 0.0423 0.3782 1
O O36 1 0.0000 0.0000 0.1188 1
O O37 1 0.0000 0.0000 0.3820 1
O O38 1 0.0000 0.0000 0.6173 1
O O39 1 0.0000 0.0000 0.8857 1
O O40 1 0.3333 0.6667 0.0436 1
O O41 1 0.3333 0.6667 0.2864 1
O O42 1 0.3333 0.6667 0.5494 1
O O43 1 0.3333 0.6667 0.7842 1
O O44 1 0.6667 0.3333 0.2075 1
O O45 1 0.6667 0.3333 0.4508 1
O O46 1 0.6667 0.3333 0.7164 1
O O47 1 0.6667 0.3333 0.9507 1
] | 0.518 | 0.033 | 0.2099 | 0.0392 |
MP | Sb3PO7 | data_[Sb36P12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.5467]
_cell_length_b [13.5891]
_cell_length_c [12.5039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sb3PO7]
_chemical_formula_sum '[Sb36 P12 O84]'
_cell_volume [2166.3376]
_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
[
Sb Sb0 4 0.0322 0.1485 0.4963 1
Sb Sb1 4 0.1217 0.3442 0.7285 1
Sb Sb2 4 0.1675 0.3466 0.3772 1
Sb Sb3 4 0.2184 0.3422 0.0488 1
Sb Sb4 4 0.3081 0.1818 0.6237 1
Sb Sb5 4 0.3389 0.1772 0.9264 1
Sb Sb6 4 0.3472 0.1670 0.3249 1
Sb Sb7 4 0.4904 0.3131 0.1784 1
Sb Sb8 4 0.4955 0.3302 0.8373 1
P P9 2 0.0218 0.5000 0.8767 1
P P10 2 0.1419 0.0000 0.3501 1
P P11 2 0.1784 0.0000 0.7266 1
P P12 2 0.3251 0.5000 0.9148 1
P P13 2 0.3324 0.5000 0.2857 1
P P14 2 0.4958 0.0000 0.4615 1
O O15 4 0.0098 0.2355 0.6910 1
O O16 4 0.0141 0.4065 0.8000 1
O O17 4 0.1185 0.2814 0.2265 1
O O18 4 0.1392 0.0940 0.4245 1
O O19 4 0.1625 0.2440 0.5589 1
O O20 4 0.1857 0.2673 0.8862 1
O O21 4 0.2447 0.0947 0.7226 1
O O22 4 0.3039 0.2673 0.4217 1
O O23 4 0.3287 0.4072 0.9911 1
O O24 4 0.3317 0.4050 0.2161 1
O O25 4 0.3420 0.2688 0.7678 1
O O26 4 0.3459 0.2362 0.0954 1
O O27 4 0.4323 0.0975 0.4729 1
O O28 4 0.4806 0.2563 0.3383 1
O O29 4 0.4823 0.2464 0.9710 1
O O30 2 0.0480 0.0000 0.2406 1
O O31 2 0.0824 0.0000 0.6129 1
O O32 2 0.0969 0.5000 0.5613 1
O O33 2 0.1301 0.5000 0.9752 1
O O34 2 0.1531 0.0000 0.8344 1
O O35 2 0.2258 0.5000 0.8098 1
O O36 2 0.2279 0.5000 0.3163 1
O O37 2 0.2480 0.0000 0.3327 1
O O38 2 0.4262 0.5000 0.8856 1
O O39 2 0.4282 0.5000 0.3963 1
O O40 2 0.4296 0.0000 0.9203 1
O O41 2 0.5000 0.0000 0.3397 1
] | 2.335 | 0.091 | 0.4899 | 0.0864 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.