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 | KMn4O8 | data_[K1Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8157]
_cell_length_b [5.4422]
_cell_length_c [7.1622]
_cell_angle_alpha [86.6217]
_cell_angle_beta [83.9063]
_cell_angle_gamma [64.5193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KMn4O8]
_chemical_formula_sum '[K1 Mn4 O8]'
_cell_volume [168.4727]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.8302 0.4272 0.4361 1
Mn Mn1 1 0.0389 0.8714 0.8776 1
Mn Mn2 1 0.4741 0.0670 0.1602 1
Mn Mn3 1 0.5125 0.9937 0.6733 1
Mn Mn4 1 0.7587 0.4069 0.9690 1
O O5 1 0.0749 0.0799 0.0947 1
O O6 1 0.0756 0.1893 0.7485 1
O O7 1 0.4669 0.6693 0.8130 1
O O8 1 0.4772 0.4181 0.1776 1
O O9 1 0.4878 0.9819 0.4115 1
O O10 1 0.6059 0.1336 0.8996 1
O O11 1 0.8691 0.6687 0.0549 1
O O12 1 0.9418 0.7848 0.6525 1
] | 0.018 | 0.234 | 0.0168 | 0.1749 |
MP | CdSiP2 | data_[Cd4Si4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7317]
_cell_length_b [5.7317]
_cell_length_c [10.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CdSiP2]
_chemical_formula_sum '[Cd4 Si4 P8]'
_cell_volume [347.4962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.5000 1
P P2 8 0.2034 0.2500 0.6250 1
] | 1.426 | 0.0 | 0.3833 | 0.0 |
MP | H9C2(N3O2)3 | data_[H18C4N18O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1536]
_cell_length_b [8.4974]
_cell_length_c [8.6247]
_cell_angle_alpha [105.0547]
_cell_angle_beta [95.3777]
_cell_angle_gamma [110.9470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C2(N3O2)3]
_chemical_formula_sum '[H18 C4 N18 O12]'
_cell_volume [527.2546]
_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
[
H H0 2 0.1116 0.6306 0.8497 1
H H1 2 0.1538 0.6199 0.0381 1
H H2 2 0.1883 0.0131 0.9557 1
H H3 2 0.2538 0.0071 0.1424 1
H H4 2 0.2715 0.3000 0.1774 1
H H5 2 0.2949 0.3882 0.7886 1
H H6 2 0.4076 0.8450 0.9810 1
H H7 2 0.4464 0.6944 0.2433 1
H H8 2 0.4878 0.3583 0.5977 1
C C9 2 0.0776 0.7891 0.5037 1
C C10 2 0.4815 0.6441 0.8773 1
N N11 2 0.0513 0.2188 0.4026 1
N N12 2 0.0728 0.8139 0.3518 1
N N13 2 0.1882 0.5966 0.9257 1
N N14 2 0.2443 0.7841 0.5796 1
N N15 2 0.2953 0.0616 0.0523 1
N N16 2 0.3506 0.2465 0.1161 1
N N17 2 0.3699 0.7099 0.9490 1
N N18 2 0.4278 0.4688 0.8049 1
N N19 2 0.4564 0.5922 0.2795 1
O O20 2 0.0121 0.2304 0.2601 1
O O21 2 0.0587 0.1701 0.7199 1
O O22 2 0.1970 0.2134 0.4535 1
O O23 2 0.2093 0.8199 0.2897 1
O O24 2 0.2466 0.6355 0.5633 1
O O25 2 0.3699 0.9275 0.6551 1
] | 2.256 | 0.594 | 0.4821 | 0.3307 |
MP | LuInO6 | data_[Lu4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3149]
_cell_length_b [7.4138]
_cell_length_c [7.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuInO6]
_chemical_formula_sum '[Lu4 In4 O24]'
_cell_volume [406.3474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.2500 0.2500 0.5000 1
In In1 4 0.2500 0.2500 0.0000 1
O O2 8 0.0030 0.9003 0.6843 1
O O3 8 0.0988 0.3189 0.1029 1
O O4 4 0.1687 0.5000 0.7725 1
O O5 4 0.1901 0.5000 0.5946 1
] | 1.19 | 0.628 | 0.3474 | 0.3426 |
MP | Cs2Ti(CuSe2)2 | data_[Cs4Ti2Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.9135]
_cell_length_b [5.9135]
_cell_length_c [14.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [Cs2Ti(CuSe2)2]
_chemical_formula_sum '[Cs4 Ti2 Cu4 Se8]'
_cell_volume [508.4769]
_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 0.2426 0.2426 0.0000 1
Ti Ti1 2 0.5000 0.5000 0.2500 1
Cu Cu2 4 0.0000 0.5000 0.2500 1
Se Se3 8 0.2601 0.2601 0.3432 1
] | 1.364 | 0.0 | 0.3743 | 0.0 |
MP | Ag3CS(NO2)3 | data_[Ag6C2S2N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
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 [P-1]
_cell_length_a [6.5991]
_cell_length_b [7.9933]
_cell_length_c [8.1320]
_cell_angle_alpha [105.3782]
_cell_angle_beta [93.4441]
_cell_angle_gamma [90.5387]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag3CS(NO2)3]
_chemical_formula_sum '[Ag6 C2 S2 N6 O12]'
_cell_volume [412.7027]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0270 0.6450 0.8241 1
Ag Ag1 2 0.4494 0.2727 0.1430 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
Ag Ag3 1 0.5000 0.0000 0.5000 1
C C4 2 0.2698 0.6112 0.4356 1
S S5 2 0.2768 0.7836 0.6012 1
N N6 2 0.1702 0.9360 0.1322 1
N N7 2 0.2587 0.4855 0.3188 1
N N8 2 0.3161 0.3244 0.7879 1
O O9 2 0.0673 0.8037 0.1363 1
O O10 2 0.2033 0.0607 0.2687 1
O O11 2 0.2408 0.9496 0.9950 1
O O12 2 0.2500 0.3049 0.6357 1
O O13 2 0.2776 0.4606 0.9049 1
O O14 2 0.4240 0.2088 0.8297 1
] | 2.103 | 0.557 | 0.4663 | 0.3173 |
MP | InBiO3 | data_[In1Bi1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1728]
_cell_length_b [4.1728]
_cell_length_c [4.1728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [InBiO3]
_chemical_formula_sum '[In1 Bi1 O3]'
_cell_volume [72.6568]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.045 | 0.496 | 0.0347 | 0.2942 |
MP | CaLaGa3O7 | data_[Ca4La4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.2474]
_cell_length_b [11.4581]
_cell_length_c [5.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaLaGa3O7]
_chemical_formula_sum '[Ca4 La4 Ga12 O28]'
_cell_volume [684.9094]
_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 0.1598 0.5000 0.5144 1
La La1 4 0.0000 0.1645 0.4926 1
Ga Ga2 4 0.0000 0.3592 0.0356 1
Ga Ga3 4 0.1479 0.0000 0.9661 1
Ga Ga4 4 0.2500 0.2500 0.9949 1
O O5 8 0.1242 0.2835 0.2084 1
O O6 8 0.2137 0.1251 0.7870 1
O O7 4 0.0000 0.3572 0.6942 1
O O8 4 0.1381 0.0000 0.3080 1
O O9 2 0.0000 0.0000 0.8028 1
O O10 2 0.0000 0.5000 0.2039 1
] | 3.268 | 0.002 | 0.5687 | 0.0042 |
MP | Nd4Te3N2 | data_[Nd16Te12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4304]
_cell_length_b [11.7803]
_cell_length_c [11.4320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd4Te3N2]
_chemical_formula_sum '[Nd16 Te12 N8]'
_cell_volume [1000.6622]
_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 0.1452 0.0494 0.3904 1
Nd Nd1 4 0.0905 0.2500 0.6588 1
Nd Nd2 4 0.2305 0.2500 0.0315 1
Te Te3 8 0.0655 0.5792 0.1357 1
Te Te4 4 0.0829 0.7500 0.7746 1
N N5 8 0.0529 0.6219 0.4676 1
] | 0.914 | 0.0 | 0.2988 | 0.0 |
MP | AlSiTe3 | data_[Al2Si2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.9128]
_cell_length_b [6.9128]
_cell_length_c [7.6841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [AlSiTe3]
_chemical_formula_sum '[Al2 Si2 Te6]'
_cell_volume [318.0032]
_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 0.3333 0.6667 0.5000 1
Si Si1 2 0.0000 0.0000 0.3504 1
Te Te2 6 0.0000 0.3555 0.2679 1
] | 1.25 | 0.0 | 0.357 | 0.0 |
MP | Al3P3C4NO13 | data_[Al12P12C16N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
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_12_12]
_cell_length_a [10.2812]
_cell_length_b [15.2512]
_cell_length_c [9.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Al3P3C4NO13]
_chemical_formula_sum '[Al12 P12 C16 N4 O52]'
_cell_volume [1487.3712]
_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 0.1462 0.7489 0.8682 1
Al Al1 4 0.1469 0.3961 0.6204 1
Al Al2 4 0.1494 0.1045 0.6239 1
P P3 4 0.1527 0.6077 0.6272 1
P P4 4 0.1557 0.8979 0.6329 1
P P5 4 0.1593 0.2542 0.8603 1
C C6 4 0.0485 0.0651 0.0573 1
C C7 4 0.0520 0.0707 0.1978 1
C C8 4 0.0757 0.5609 0.2063 1
C C9 4 0.0761 0.5619 0.0556 1
N N10 2 0.0000 0.0000 0.9839 1
N N11 2 0.0000 0.5000 0.2424 1
O O12 4 0.0145 0.6298 0.5731 1
O O13 4 0.0159 0.8868 0.5768 1
O O14 4 0.0189 0.2544 0.9177 1
O O15 4 0.1636 0.5084 0.6546 1
O O16 4 0.1754 0.8446 0.7688 1
O O17 4 0.1789 0.6562 0.7658 1
O O18 4 0.1799 0.1730 0.7675 1
O O19 4 0.1831 0.9949 0.6675 1
O O20 4 0.1865 0.3384 0.7749 1
O O21 4 0.2462 0.7520 0.0155 1
O O22 4 0.2472 0.1373 0.4828 1
O O23 4 0.2483 0.3658 0.4802 1
O O24 2 0.0000 0.0000 0.2695 1
O O25 2 0.0000 0.5000 0.9936 1
] | 0.723 | 0.47 | 0.2594 | 0.2839 |
MP | Li5CrS4 | data_[Li10Cr2S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7358]
_cell_length_b [6.7714]
_cell_length_c [13.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li5CrS4]
_chemical_formula_sum '[Li10 Cr2 S8]'
_cell_volume [331.1499]
_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 0.0000 0.2150 0.8225 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.5000 0.5000 1
S S3 4 0.0000 0.2428 0.0000 1
S S4 4 0.0000 0.5000 0.3020 1
] | 0.998 | 0.098 | 0.3145 | 0.0914 |
MP | Ba2Nd2Si4O13 | data_[Ba4Nd4Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7246]
_cell_length_b [9.0318]
_cell_length_c [10.2284]
_cell_angle_alpha [86.4849]
_cell_angle_beta [73.5826]
_cell_angle_gamma [86.4548]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Nd2Si4O13]
_chemical_formula_sum '[Ba4 Nd4 Si8 O26]'
_cell_volume [594.1323]
_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 0.2554 0.3273 0.0745 1
Ba Ba1 2 0.2708 0.1703 0.4440 1
Nd Nd2 2 0.1940 0.8798 0.1017 1
Nd Nd3 2 0.3107 0.6081 0.3958 1
Si Si4 2 0.1050 0.4398 0.6871 1
Si Si5 2 0.1774 0.8860 0.6762 1
Si Si6 2 0.3016 0.6222 0.8449 1
Si Si7 2 0.3892 0.0669 0.8234 1
O O8 2 0.0289 0.4251 0.3685 1
O O9 2 0.0316 0.7078 0.2916 1
O O10 2 0.0534 0.0383 0.2965 1
O O11 2 0.1501 0.4841 0.8343 1
O O12 2 0.1619 0.0950 0.9353 1
O O13 2 0.1680 0.7731 0.8117 1
O O14 2 0.2793 0.8157 0.5302 1
O O15 2 0.3040 0.6303 0.0020 1
O O16 2 0.3308 0.4140 0.5743 1
O O17 2 0.3480 0.0156 0.6784 1
O O18 2 0.4695 0.3965 0.2598 1
O O19 2 0.4716 0.7860 0.2042 1
O O20 2 0.4831 0.0709 0.1195 1
] | 5.046 | 0.0 | 0.6754 | 0.0 |
MP | Mn3(O2F)2 | data_[Mn6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6327]
_cell_length_b [5.5627]
_cell_length_c [7.6102]
_cell_angle_alpha [86.2807]
_cell_angle_beta [88.2023]
_cell_angle_gamma [88.1679]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(O2F)2]
_chemical_formula_sum '[Mn6 O8 F4]'
_cell_volume [195.5213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0069 0.0023 0.0048 1
Mn Mn1 1 0.0142 0.3344 0.6701 1
Mn Mn2 1 0.4964 0.8315 0.6691 1
Mn Mn3 1 0.5053 0.4956 0.9884 1
Mn Mn4 1 0.5261 0.1714 0.3439 1
Mn Mn5 1 0.9534 0.6618 0.3277 1
O O6 1 0.1966 0.2942 0.8991 1
O O7 1 0.3023 0.7884 0.8967 1
O O8 1 0.3135 0.1304 0.5664 1
O O9 1 0.6899 0.2062 0.1041 1
O O10 1 0.6919 0.5323 0.7656 1
O O11 1 0.6991 0.8666 0.4398 1
O O12 1 0.8000 0.7052 0.1046 1
O O13 1 0.8109 0.3738 0.4352 1
F F14 1 0.1887 0.6399 0.5433 1
F F15 1 0.2019 0.9603 0.2476 1
F F16 1 0.2967 0.4741 0.2261 1
F F17 1 0.8064 0.0316 0.7675 1
] | 0.053 | 0.093 | 0.0394 | 0.0879 |
MP | GdTiClO3 | data_[Gd4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8160]
_cell_length_b [3.9450]
_cell_length_c [10.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GdTiClO3]
_chemical_formula_sum '[Gd4 Ti4 Cl4 O12]'
_cell_volume [374.6814]
_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 0.2199 0.5000 0.2059 1
Ti Ti1 4 0.1200 0.0000 0.4337 1
Cl Cl2 4 0.1133 0.5000 0.9040 1
O O3 4 0.0775 0.0000 0.6221 1
O O4 4 0.1502 0.0000 0.2584 1
O O5 4 0.1674 0.5000 0.4390 1
] | 2.99 | 0.0 | 0.5474 | 0.0 |
MP | Li3Zr4(PO4)6 | data_[Li3Zr4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9468]
_cell_length_b [9.0150]
_cell_length_c [9.0198]
_cell_angle_alpha [61.3781]
_cell_angle_beta [60.4072]
_cell_angle_gamma [60.2614]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Zr4(PO4)6]
_chemical_formula_sum '[Li3 Zr4 P6 O24]'
_cell_volume [522.2245]
_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 0.0346 0.1506 0.8563 1
Li Li1 1 0.4493 0.6803 0.3163 1
Li Li2 1 0.5468 0.3216 0.6840 1
Zr Zr3 1 0.1383 0.1386 0.1460 1
Zr Zr4 1 0.3552 0.3606 0.3558 1
Zr Zr5 1 0.6447 0.6453 0.6359 1
Zr Zr6 1 0.8638 0.8563 0.8622 1
P P7 1 0.0417 0.7529 0.4576 1
P P8 1 0.2578 0.5314 0.9558 1
P P9 1 0.4564 0.0478 0.7456 1
P P10 1 0.5419 0.9545 0.2508 1
P P11 1 0.7474 0.4656 0.0352 1
P P12 1 0.9567 0.2495 0.5470 1
O O13 1 0.0014 0.1962 0.3884 1
O O14 1 0.0542 0.9137 0.2854 1
O O15 1 0.1007 0.7116 0.9273 1
O O16 1 0.1032 0.3105 0.5230 1
O O17 1 0.2088 0.3709 0.9961 1
O O18 1 0.2333 0.6028 0.4312 1
O O19 1 0.2672 0.0691 0.8975 1
O O20 1 0.3048 0.5022 0.1129 1
O O21 1 0.3870 0.9710 0.2037 1
O O22 1 0.4242 0.5366 0.7778 1
O O23 1 0.4425 0.2279 0.5891 1
O O24 1 0.4931 0.1117 0.3090 1
O O25 1 0.5038 0.8884 0.6901 1
O O26 1 0.5643 0.7712 0.4044 1
O O27 1 0.5864 0.4552 0.2163 1
O O28 1 0.6061 0.0231 0.8042 1
O O29 1 0.6940 0.5032 0.8790 1
O O30 1 0.7204 0.9414 0.0899 1
O O31 1 0.7656 0.3990 0.5712 1
O O32 1 0.7988 0.6232 0.9991 1
O O33 1 0.8934 0.6873 0.4934 1
O O34 1 0.9093 0.2847 0.0460 1
O O35 1 0.9425 0.0926 0.7278 1
O O36 1 0.9950 0.8036 0.6203 1
] | 0.047 | 0.057 | 0.0359 | 0.0602 |
MP | Mn8HO16 | data_[Mn16H2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.9342]
_cell_length_b [5.9160]
_cell_length_c [14.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Mn8HO16]
_chemical_formula_sum '[Mn16 H2 O32]'
_cell_volume [587.6247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1822 0.3734 0.8333 1
Mn Mn1 2 0.1830 0.1261 0.3339 1
Mn Mn2 2 0.4841 0.3719 0.6482 1
Mn Mn3 2 0.4865 0.1198 0.1500 1
Mn Mn4 2 0.5170 0.1294 0.8486 1
Mn Mn5 2 0.5184 0.3708 0.3548 1
Mn Mn6 2 0.8181 0.3777 0.1659 1
Mn Mn7 2 0.8206 0.1166 0.6653 1
H H8 2 0.2069 0.3377 0.0969 1
O O9 2 0.0509 0.3769 0.2046 1
O O10 2 0.0564 0.1232 0.7070 1
O O11 2 0.2871 0.1236 0.9571 1
O O12 2 0.2876 0.3761 0.4545 1
O O13 2 0.3434 0.3578 0.1541 1
O O14 2 0.3632 0.1239 0.6571 1
O O15 2 0.3810 0.3780 0.8382 1
O O16 2 0.3844 0.1207 0.3418 1
O O17 2 0.6187 0.3723 0.1622 1
O O18 2 0.6251 0.1129 0.6612 1
O O19 2 0.6345 0.3832 0.8416 1
O O20 2 0.6380 0.1243 0.3427 1
O O21 2 0.7111 0.3716 0.5434 1
O O22 2 0.7150 0.1311 0.0426 1
O O23 2 0.9505 0.3713 0.7938 1
O O24 2 0.9512 0.1295 0.2939 1
] | 0.283 | 0.027 | 0.1389 | 0.0335 |
MP | Na2Si2Se5 | data_[Na16Si16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.4380]
_cell_length_b [13.5873]
_cell_length_c [11.1132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2Si2Se5]
_chemical_formula_sum '[Na16 Si16 Se40]'
_cell_volume [2029.1277]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1482 0.0000 0.0000 1
Na Na1 8 0.1711 0.2526 0.7500 1
Si Si2 8 0.0000 0.2537 0.0842 1
Si Si3 8 0.1359 0.4476 0.2500 1
Se Se4 16 0.1434 0.3491 0.0794 1
Se Se5 8 0.0000 0.1593 0.5804 1
Se Se6 8 0.2281 0.0410 0.2500 1
Se Se7 4 0.0000 0.1515 0.2500 1
Se Se8 4 0.0000 0.4502 0.7500 1
] | 2.668 | 0.0 | 0.5206 | 0.0 |
MP | PH6NO2 | data_[P4H24N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.6304]
_cell_length_b [11.6051]
_cell_length_c [4.0496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [PH6NO2]
_chemical_formula_sum '[P4 H24 N4 O8]'
_cell_volume [358.5951]
_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
[
P P0 4 0.0000 0.2500 0.0375 1
H H1 16 0.1698 0.0522 0.6471 1
H H2 8 0.1449 0.2500 0.2579 1
N N3 4 0.2500 0.0000 0.5000 1
O O4 8 0.0000 0.1364 0.8475 1
] | 5.068 | 0.033 | 0.6765 | 0.0392 |
MP | CsSm(PO3)4 | data_[Cs12Sm12P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.3021]
_cell_length_b [21.6456]
_cell_length_c [13.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsSm(PO3)4]
_chemical_formula_sum '[Cs12 Sm12 P48 O144]'
_cell_volume [3583.7866]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0012 0.4998 0.7635 1
Cs Cs1 4 0.1306 0.1313 0.9986 1
Cs Cs2 4 0.4870 0.7496 0.2381 1
Sm Sm3 4 0.2466 0.1257 0.7480 1
Sm Sm4 4 0.3134 0.4386 0.6272 1
Sm Sm5 4 0.4386 0.1876 0.3747 1
P P6 4 0.0442 0.3703 0.4941 1
P P7 4 0.0735 0.2465 0.7406 1
P P8 4 0.0813 0.0034 0.7579 1
P P9 4 0.0827 0.0895 0.4149 1
P P10 4 0.1729 0.4136 0.0794 1
P P11 4 0.2045 0.7100 0.6731 1
P P12 4 0.2142 0.2932 0.6811 1
P P13 4 0.2810 0.5390 0.8270 1
P P14 4 0.2835 0.0426 0.3204 1
P P15 4 0.2993 0.8793 0.0057 1
P P16 4 0.3427 0.3370 0.4204 1
P P17 4 0.4194 0.1607 0.0855 1
O O18 4 0.0092 0.3816 0.5878 1
O O19 4 0.0579 0.2581 0.8414 1
O O20 4 0.0583 0.3999 0.9749 1
O O21 4 0.0859 0.2809 0.0871 1
O O22 4 0.0984 0.1833 0.7198 1
O O23 4 0.1074 0.3044 0.5403 1
O O24 4 0.1082 0.9800 0.8911 1
O O25 4 0.1099 0.0914 0.5429 1
O O26 4 0.1200 0.4212 0.5156 1
O O27 4 0.1305 0.0661 0.7840 1
O O28 4 0.1530 0.0439 0.2369 1
O O29 4 0.1652 0.7060 0.2622 1
O O30 4 0.1714 0.1315 0.4118 1
O O31 4 0.1731 0.5644 0.6972 1
O O32 4 0.2260 0.3138 0.3030 1
O O33 4 0.2377 0.4575 0.0619 1
O O34 4 0.2393 0.3485 0.1282 1
O O35 4 0.2481 0.5321 0.9127 1
O O36 4 0.2545 0.2293 0.6833 1
O O37 4 0.2786 0.2371 0.1997 1
O O38 4 0.2854 0.6522 0.2178 1
O O39 4 0.3154 0.0976 0.2802 1
O O40 4 0.3162 0.1580 0.9587 1
O O41 4 0.3177 0.0546 0.4600 1
O O42 4 0.3217 0.9792 0.3168 1
O O43 4 0.3293 0.1089 0.6331 1
O O44 4 0.3295 0.4877 0.7992 1
O O45 4 0.3337 0.3494 0.5256 1
O O46 4 0.3545 0.1710 0.4838 1
O O47 4 0.3615 0.4015 0.3721 1
O O48 4 0.4218 0.1399 0.1949 1
O O49 4 0.4262 0.2934 0.4377 1
O O50 4 0.4458 0.1410 0.8670 1
O O51 4 0.4662 0.4909 0.6579 1
O O52 4 0.4672 0.2299 0.1093 1
O O53 4 0.4775 0.6101 0.3036 1
] | 5.602 | 0.0 | 0.7017 | 0.0 |
MP | UF6 | data_[U4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1969]
_cell_length_b [9.2524]
_cell_length_c [5.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UF6]
_chemical_formula_sum '[U4 F24]'
_cell_volume [504.1277]
_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
[
U U0 4 0.1300 0.2500 0.0808 1
F F1 8 0.0173 0.0932 0.2342 1
F F2 8 0.2437 0.0985 0.9165 1
F F3 4 0.0128 0.2500 0.7762 1
F F4 4 0.2464 0.2500 0.3898 1
] | 2.794 | 0.0 | 0.5314 | 0.0 |
MP | K5In(MoO4)4 | data_[K20In4Mo16O64]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9208]
_cell_length_b [12.3231]
_cell_length_c [10.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K5In(MoO4)4]
_chemical_formula_sum '[K20 In4 Mo16 O64]'
_cell_volume [1803.9607]
_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 0.2092 0.1334 0.0721 1
K K1 8 0.2180 0.3997 0.5626 1
K K2 4 0.0000 0.3907 0.7500 1
In In3 4 0.0000 0.1150 0.2500 1
Mo Mo4 8 0.0867 0.1309 0.6312 1
Mo Mo5 8 0.1036 0.3659 0.1598 1
O O6 8 0.0220 0.4050 0.4216 1
O O7 8 0.0305 0.1821 0.9035 1
O O8 8 0.0942 0.1028 0.4693 1
O O9 8 0.1050 0.0054 0.7310 1
O O10 8 0.1069 0.2294 0.2358 1
O O11 8 0.1552 0.3659 0.0358 1
O O12 8 0.1668 0.4666 0.2846 1
O O13 8 0.1724 0.2345 0.7174 1
] | 3.445 | 0.0 | 0.5814 | 0.0 |
MP | Fe2OF3 | data_[Fe20O10F30]
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 [Amm2]
_cell_length_a [15.6131]
_cell_length_b [6.9558]
_cell_length_c [6.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe20 O10 F30]'
_cell_volume [731.3192]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1001 0.0000 0.9783 1
Fe Fe1 4 0.1997 0.0000 0.5002 1
Fe Fe2 4 0.2998 0.0000 0.0225 1
Fe Fe3 4 0.3997 0.0000 0.4753 1
Fe Fe4 2 0.0000 0.0000 0.5247 1
Fe Fe5 2 0.5000 0.0000 0.0116 1
O O6 4 0.1025 0.0000 0.6802 1
O O7 4 0.2969 0.0000 0.3202 1
O O8 2 0.5000 0.0000 0.3108 1
F F9 8 0.1999 0.2079 0.0003 1
F F10 8 0.3997 0.2096 0.0026 1
F F11 4 0.0000 0.2096 0.9950 1
F F12 4 0.0978 0.0000 0.2960 1
F F13 4 0.3022 0.0000 0.7042 1
F F14 2 0.5000 0.0000 0.6974 1
] | 1.467 | 0.07 | 0.3891 | 0.0706 |
MP | C | data_[C100]
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 [P1]
_cell_length_a [10.1234]
_cell_length_b [10.2484]
_cell_length_c [10.9033]
_cell_angle_alpha [91.1106]
_cell_angle_beta [94.8541]
_cell_angle_gamma [90.0537]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C100]'
_cell_volume [1126.9249]
_cell_formula_units_Z [100]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0003 0.4341 0.4899 1
C C1 1 0.0103 0.1308 0.2002 1
C C2 1 0.0253 0.5861 0.4623 1
C C3 1 0.0347 0.4037 0.8095 1
C C4 1 0.0447 0.7754 0.6244 1
C C5 1 0.0448 0.8376 0.1959 1
C C6 1 0.0461 0.7425 0.2922 1
C C7 1 0.0756 0.3326 0.4590 1
C C8 1 0.0788 0.5180 0.8627 1
C C9 1 0.0948 0.6641 0.5660 1
C C10 1 0.1032 0.9298 0.0019 1
C C11 1 0.1241 0.9343 0.1321 1
C C12 1 0.1242 0.6505 0.3681 1
C C13 1 0.1277 0.0762 0.1777 1
C C14 1 0.1504 0.2315 0.4494 1
C C15 1 0.1532 0.3391 0.7666 1
C C16 1 0.1559 0.9253 0.7960 1
C C17 1 0.1580 0.8373 0.7050 1
C C18 1 0.1677 0.9909 0.9026 1
C C19 1 0.1870 0.5903 0.8385 1
C C20 1 0.2051 0.2323 0.8277 1
C C21 1 0.2247 0.5537 0.7142 1
C C22 1 0.2251 0.3012 0.1743 1
C C23 1 0.2260 0.1193 0.8931 1
C C24 1 0.2329 0.1387 0.4407 1
C C25 1 0.2376 0.6450 0.6098 1
C C26 1 0.2396 0.4182 0.6978 1
C C27 1 0.2411 0.1641 0.1729 1
C C28 1 0.2474 0.4184 0.1698 1
C C29 1 0.2599 0.6276 0.3830 1
C C30 1 0.2696 0.6549 0.9370 1
C C31 1 0.2798 0.7671 0.6833 1
C C32 1 0.2864 0.5479 0.1664 1
C C33 1 0.2880 0.6268 0.0681 1
C C34 1 0.3244 0.5992 0.5107 1
C C35 1 0.3315 0.1736 0.8393 1
C C36 1 0.3375 0.3730 0.6155 1
C C37 1 0.3541 0.6219 0.2799 1
C C38 1 0.3543 0.0748 0.4593 1
C C39 1 0.3584 0.7637 0.9573 1
C C40 1 0.3630 0.7475 0.0966 1
C C41 1 0.3682 0.4562 0.5172 1
C C42 1 0.3711 0.1308 0.1712 1
C C43 1 0.3827 0.9604 0.3859 1
C C44 1 0.3842 0.7619 0.2251 1
C C45 1 0.3917 0.8707 0.3092 1
C C46 1 0.3999 0.2475 0.6379 1
C C47 1 0.4100 0.7695 0.7346 1
C C48 1 0.4324 0.1899 0.7656 1
C C49 1 0.4340 0.1409 0.5543 1
C C50 1 0.4358 0.8243 0.8661 1
C C51 1 0.4555 0.4333 0.4266 1
C C52 1 0.4640 0.6639 0.5377 1
C C53 1 0.4808 0.5465 0.3436 1
C C54 1 0.4946 0.1291 0.1933 1
C C55 1 0.5055 0.7076 0.6558 1
C C56 1 0.5303 0.9137 0.8896 1
C C57 1 0.5475 0.6323 0.4456 1
C C58 1 0.5611 0.1904 0.6138 1
C C59 1 0.5611 0.1534 0.7491 1
C C60 1 0.5613 0.3437 0.4465 1
C C61 1 0.6166 0.0978 0.2452 1
C C62 1 0.6291 0.5832 0.3657 1
C C63 1 0.6458 0.6763 0.6903 1
C C64 1 0.6466 0.2629 0.4061 1
C C65 1 0.6468 0.9679 0.2563 1
C C66 1 0.6478 0.9706 0.8856 1
C C67 1 0.6518 0.2728 0.5465 1
C C68 1 0.6666 0.0887 0.8121 1
C C69 1 0.6910 0.6894 0.8053 1
C C70 1 0.7053 0.2030 0.3044 1
C C71 1 0.7070 0.8645 0.2673 1
C C72 1 0.7305 0.7335 0.9149 1
C C73 1 0.7442 0.6494 0.0150 1
C C74 1 0.7464 0.6162 0.6119 1
C C75 1 0.7661 0.8801 0.9248 1
C C76 1 0.7678 0.5746 0.1001 1
C C77 1 0.7687 0.5472 0.3438 1
C C78 1 0.7773 0.3363 0.6187 1
C C79 1 0.7900 0.4858 0.6110 1
C C80 1 0.7922 0.1264 0.7707 1
C C81 1 0.7922 0.5149 0.2111 1
C C82 1 0.8087 0.4122 0.2821 1
C C83 1 0.8105 0.2684 0.2627 1
C C84 1 0.8271 0.2643 0.7345 1
C C85 1 0.8281 0.8085 0.2523 1
C C86 1 0.8307 0.6978 0.5412 1
C C87 1 0.8729 0.8790 0.0345 1
C C88 1 0.8790 0.6414 0.4206 1
C C89 1 0.8835 0.4168 0.5558 1
C C90 1 0.8876 0.9244 0.8538 1
C C91 1 0.8898 0.0320 0.7819 1
C C92 1 0.8998 0.2552 0.0536 1
C C93 1 0.9047 0.8545 0.1568 1
C C94 1 0.9073 0.7823 0.6131 1
C C95 1 0.9073 0.2131 0.1767 1
C C96 1 0.9109 0.2783 0.9450 1
C C97 1 0.9112 0.7356 0.3272 1
C C98 1 0.9168 0.3203 0.8237 1
C C99 1 0.9761 0.8881 0.9561 1
] | 0.072 | 0.935 | 0.05 | 0.4368 |
MP | K6InTe4Cl | data_[K12In2Te8Cl2]
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
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.4904]
_cell_length_b [11.4904]
_cell_length_c [8.1419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6InTe4Cl]
_chemical_formula_sum '[K12 In2 Te8 Cl2]'
_cell_volume [930.9477]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0422 0.5211 0.8191 1
K K1 6 0.1244 0.2487 0.5181 1
In In2 2 0.3333 0.6667 0.2053 1
Te Te3 6 0.1985 0.3971 0.0979 1
Te Te4 2 0.3333 0.6667 0.5532 1
Cl Cl5 2 0.0000 0.0000 0.2768 1
] | 1.95 | 0.0 | 0.4496 | 0.0 |
MP | NaAg(CO2)2 | data_[Na2Ag2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.5555]
_cell_length_b [5.3161]
_cell_length_c [11.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaAg(CO2)2]
_chemical_formula_sum '[Na2 Ag2 C4 O8]'
_cell_volume [208.5111]
_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 0.3131 0.1898 0.3544 1
Ag Ag1 2 0.7023 0.3233 0.6571 1
C C2 2 0.1048 0.1831 0.0588 1
C C3 2 0.8860 0.2893 0.9387 1
O O4 2 0.1012 0.3101 0.1556 1
O O5 2 0.2748 0.0239 0.5483 1
O O6 2 0.7696 0.4861 0.4380 1
O O7 2 0.8483 0.1377 0.8490 1
] | 2.505 | 0.136 | 0.506 | 0.1172 |
MP | LiTbF2 | data_[Li8Tb8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4693]
_cell_length_b [6.4693]
_cell_length_c [12.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiTbF2]
_chemical_formula_sum '[Li8 Tb8 F16]'
_cell_volume [540.7697]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2500 0.1250 1
Tb Tb1 8 0.0000 0.2500 0.6250 1
F F2 16 0.0000 0.2363 0.4415 1
] | 0.158 | 0.503 | 0.0909 | 0.2969 |
MP | Li2V3SbO8 | data_[Li6V9Sb3O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0390]
_cell_length_b [6.0390]
_cell_length_c [15.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2V3SbO8]
_chemical_formula_sum '[Li6 V9 Sb3 O24]'
_cell_volume [480.0186]
_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
[
Li Li0 6 0.0000 0.0000 0.1309 1
V V1 9 0.0000 0.5000 0.0000 1
Sb Sb2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0316 0.5158 0.2508 1
O O4 6 0.0000 0.0000 0.2658 1
] | 1.348 | 0.0 | 0.3719 | 0.0 |
MP | Cs3KZr2(Si3O10)2 | data_[Cs6K2Zr4Si12O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.8415]
_cell_length_b [7.4661]
_cell_length_c [13.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs3KZr2(Si3O10)2]
_chemical_formula_sum '[Cs6 K2 Zr4 Si12 O40]'
_cell_volume [1096.8421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0402 0.6966 0.6158 1
Cs Cs1 2 0.1687 0.7353 0.9196 1
Cs Cs2 2 0.3165 0.7419 0.3972 1
K K3 2 0.4974 0.5187 0.0891 1
Zr Zr4 2 0.1921 0.2428 0.7887 1
Zr Zr5 2 0.3075 0.2425 0.2831 1
Si Si6 2 0.0941 0.5337 0.1791 1
Si Si7 2 0.0995 0.9403 0.1762 1
Si Si8 2 0.2043 0.2416 0.0523 1
Si Si9 2 0.3008 0.2452 0.5515 1
Si Si10 2 0.4016 0.5395 0.6815 1
Si Si11 2 0.4024 0.9459 0.6798 1
O O12 2 0.0082 0.1252 0.5962 1
O O13 2 0.0482 0.4330 0.8025 1
O O14 2 0.0527 0.0460 0.7976 1
O O15 2 0.1113 0.4145 0.0762 1
O O16 2 0.1242 0.0562 0.0736 1
O O17 2 0.1505 0.7349 0.1532 1
O O18 2 0.1724 0.4417 0.2678 1
O O19 2 0.1770 0.0336 0.2653 1
O O20 2 0.1839 0.2610 0.6284 1
O O21 2 0.2412 0.2431 0.9370 1
O O22 2 0.2678 0.2399 0.4356 1
O O23 2 0.3188 0.4562 0.7698 1
O O24 2 0.3223 0.2562 0.1266 1
O O25 2 0.3227 0.0318 0.7698 1
O O26 2 0.3495 0.7420 0.6529 1
O O27 2 0.3833 0.0653 0.5783 1
O O28 2 0.3863 0.4237 0.5776 1
O O29 2 0.4519 0.0474 0.2904 1
O O30 2 0.4522 0.4323 0.2925 1
O O31 2 0.4675 0.8919 0.1381 1
] | 0.983 | 0.125 | 0.3118 | 0.11 |
MP | FeSbO4 | data_[Fe2Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9397]
_cell_length_b [3.9397]
_cell_length_c [9.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [FeSbO4]
_chemical_formula_sum '[Fe2 Sb2 O8]'
_cell_volume [154.8042]
_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 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.7500 1
O O2 4 0.0000 0.0000 0.2084 1
O O3 4 0.0000 0.5000 0.5513 1
] | 1.427 | 0.029 | 0.3834 | 0.0354 |
MP | Mg2V2O7 | data_[Mg8V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7197]
_cell_length_b [8.5317]
_cell_length_c [9.6171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2V2O7]
_chemical_formula_sum '[Mg8 V8 O28]'
_cell_volume [541.5209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1469 0.6211 0.9638 1
Mg Mg1 4 0.3079 0.6108 0.6814 1
V V2 4 0.1923 0.5207 0.3144 1
V V3 4 0.3595 0.2421 0.5310 1
O O4 4 0.0311 0.5768 0.7474 1
O O5 4 0.1487 0.1209 0.4974 1
O O6 4 0.1728 0.6322 0.4606 1
O O7 4 0.2505 0.6419 0.1840 1
O O8 4 0.3237 0.1258 0.1522 1
O O9 4 0.3903 0.1300 0.8765 1
O O10 4 0.4283 0.6312 0.8985 1
] | 3.14 | 0.001 | 0.5591 | 0.0024 |
MP | Li2V3WO8 | data_[Li6V9W3O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0394]
_cell_length_b [6.0394]
_cell_length_c [15.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2V3WO8]
_chemical_formula_sum '[Li6 V9 W3 O24]'
_cell_volume [476.3537]
_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
[
Li Li0 6 0.0000 0.0000 0.1293 1
V V1 9 0.0000 0.5000 0.0000 1
W W2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0332 0.5166 0.2481 1
O O4 6 0.0000 0.0000 0.2662 1
] | 1.522 | 0.001 | 0.3967 | 0.0024 |
MP | Li6Mn3CoO10 | data_[Li6Mn3Co1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0285]
_cell_length_b [5.8270]
_cell_length_c [6.6384]
_cell_angle_alpha [103.5883]
_cell_angle_beta [98.4329]
_cell_angle_gamma [106.9234]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3CoO10]
_chemical_formula_sum '[Li6 Mn3 Co1 O10]'
_cell_volume [175.9745]
_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 0.0137 0.5004 0.9883 1
Li Li1 1 0.2049 0.8984 0.4042 1
Li Li2 1 0.3977 0.2988 0.7940 1
Li Li3 1 0.4014 0.7995 0.7938 1
Li Li4 1 0.5901 0.7024 0.2014 1
Li Li5 1 0.7923 0.0995 0.6132 1
Mn Mn6 1 0.5983 0.1966 0.1961 1
Mn Mn7 1 0.7981 0.6008 0.6043 1
Mn Mn8 1 0.9979 0.0000 0.9950 1
Co Co9 1 0.1988 0.4015 0.4044 1
O O10 1 0.0769 0.9364 0.7131 1
O O11 1 0.0837 0.4511 0.6715 1
O O12 1 0.2909 0.3364 0.1139 1
O O13 1 0.3008 0.8770 0.1032 1
O O14 1 0.4941 0.2780 0.5087 1
O O15 1 0.5003 0.7217 0.4977 1
O O16 1 0.7269 0.1450 0.9073 1
O O17 1 0.7303 0.6640 0.8888 1
O O18 1 0.8939 0.5333 0.3221 1
O O19 1 0.9089 0.0591 0.2790 1
] | 0.956 | 0.03 | 0.3068 | 0.0364 |
MP | TeH14C3S3(N3F2)2 | data_[Te4H56C12S12N24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2383]
_cell_length_b [20.9469]
_cell_length_c [11.5313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeH14C3S3(N3F2)2]
_chemical_formula_sum '[Te4 H56 C12 S12 N24 F16]'
_cell_volume [1499.1444]
_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
[
Te Te0 4 0.1260 0.5933 0.4562 1
H H1 4 0.0271 0.1488 0.5053 1
H H2 4 0.0341 0.0236 0.6130 1
H H3 4 0.1030 0.1228 0.7296 1
H H4 4 0.1927 0.1467 0.2162 1
H H5 4 0.1949 0.6987 0.7883 1
H H6 4 0.2372 0.5034 0.9309 1
H H7 4 0.2427 0.6316 0.0412 1
H H8 4 0.2787 0.1504 0.3662 1
H H9 4 0.3032 0.1886 0.8229 1
H H10 4 0.3741 0.5238 0.6363 1
H H11 4 0.3986 0.1634 0.9829 1
H H12 4 0.4011 0.0828 0.5422 1
H H13 4 0.4676 0.6882 0.8320 1
H H14 4 0.4845 0.5105 0.7815 1
C C15 4 0.0456 0.6388 0.1723 1
C C16 4 0.1577 0.5259 0.7560 1
C C17 4 0.3815 0.6918 0.6530 1
S S18 4 0.0616 0.0491 0.8408 1
S S19 4 0.1416 0.6973 0.5537 1
S S20 4 0.2733 0.6299 0.2727 1
N N21 4 0.0875 0.6376 0.0612 1
N N22 4 0.1213 0.5179 0.8667 1
N N23 4 0.1544 0.1488 0.3006 1
N N24 4 0.3478 0.6957 0.7661 1
N N25 4 0.3527 0.5173 0.7220 1
N N26 4 0.4303 0.1872 0.8863 1
F F27 4 0.1035 0.1606 0.6778 1
F F28 4 0.3264 0.0348 0.5759 1
F F29 4 0.3634 0.1368 0.0685 1
F F30 4 0.4687 0.1284 0.5091 1
] | 2.239 | 0.098 | 0.4804 | 0.0914 |
MP | Li3(CoO2)4 | data_[Li6Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7420]
_cell_length_b [5.8853]
_cell_length_c [10.0196]
_cell_angle_alpha [91.8575]
_cell_angle_beta [105.5901]
_cell_angle_gamma [119.0389]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3(CoO2)4]
_chemical_formula_sum '[Li6 Co8 O16]'
_cell_volume [279.7561]
_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 0.0059 0.7524 0.7560 1
Li Li1 1 0.4968 0.2465 0.2463 1
Li Li2 1 0.4982 0.5016 0.4936 1
Li Li3 1 0.5017 0.7504 0.7523 1
Li Li4 1 0.5071 0.0042 0.0112 1
Li Li5 1 0.9845 0.2400 0.2403 1
Co Co6 1 0.0005 0.2474 0.7475 1
Co Co7 1 0.0041 0.0034 0.5004 1
Co Co8 1 0.4985 0.5008 0.0009 1
Co Co9 1 0.4989 0.7555 0.2514 1
Co Co10 1 0.5014 0.2448 0.7493 1
Co Co11 1 0.5034 0.0018 0.5011 1
Co Co12 1 0.9957 0.4966 0.0005 1
Co Co13 1 0.9995 0.7508 0.2488 1
O O14 1 0.2258 0.5875 0.8651 1
O O15 1 0.2446 0.3356 0.6355 1
O O16 1 0.2470 0.8545 0.1361 1
O O17 1 0.2490 0.1453 0.8576 1
O O18 1 0.2572 0.1093 0.3914 1
O O19 1 0.2630 0.4097 0.1262 1
O O20 1 0.2819 0.6675 0.3782 1
O O21 1 0.2896 0.9109 0.6253 1
O O22 1 0.7150 0.0918 0.3761 1
O O23 1 0.7306 0.8564 0.1313 1
O O24 1 0.7324 0.5880 0.8746 1
O O25 1 0.7379 0.3365 0.6330 1
O O26 1 0.7494 0.3839 0.1246 1
O O27 1 0.7581 0.6687 0.3694 1
O O28 1 0.7591 0.1489 0.8583 1
O O29 1 0.7631 0.9092 0.6176 1
] | 0.482 | 0.068 | 0.2001 | 0.069 |
MP | Y6O5F8 | data_[Y24O20F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4874]
_cell_length_b [5.6138]
_cell_length_c [33.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y6O5F8]
_chemical_formula_sum '[Y24 O20 F32]'
_cell_volume [1033.1085]
_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 0.2774 0.7135 0.7493 1
Y Y1 4 0.2886 0.2388 0.1641 1
Y Y2 4 0.2896 0.2482 0.5000 1
Y Y3 4 0.2923 0.2132 0.3358 1
Y Y4 4 0.2968 0.7279 0.9179 1
Y Y5 4 0.2977 0.7226 0.5824 1
O O6 4 0.4638 0.5078 0.2105 1
O O7 4 0.4689 0.0068 0.6252 1
O O8 4 0.4699 0.0069 0.8725 1
O O9 4 0.4842 0.5243 0.0418 1
O O10 4 0.4846 0.5234 0.4581 1
F F11 4 0.0252 0.5819 0.5366 1
F F12 4 0.0267 0.5818 0.9635 1
F F13 4 0.0538 0.1135 0.3887 1
F F14 4 0.0568 0.1188 0.1106 1
F F15 4 0.0916 0.6321 0.6849 1
F F16 4 0.0916 0.6421 0.8163 1
F F17 4 0.1060 0.1540 0.2488 1
F F18 4 0.4522 0.5081 0.2917 1
] | 5.174 | 0.0 | 0.6817 | 0.0 |
MP | Mn23FeO32 | data_[Mn23Fe1O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3325]
_cell_length_b [10.4861]
_cell_length_c [10.4975]
_cell_angle_alpha [105.8992]
_cell_angle_beta [94.4417]
_cell_angle_gamma [94.2679]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn23FeO32]
_chemical_formula_sum '[Mn23 Fe1 O32]'
_cell_volume [665.0554]
_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 2 0.0000 0.2503 0.7498 1
Mn Mn1 2 0.0001 0.5631 0.6880 1
Mn Mn2 2 0.0034 0.0628 0.1872 1
Mn Mn3 2 0.2487 0.7498 0.0001 1
Mn Mn4 2 0.2496 0.7499 0.5000 1
Mn Mn5 2 0.2502 0.2499 0.4997 1
Mn Mn6 2 0.2526 0.2488 0.9981 1
Mn Mn7 2 0.4962 0.7513 0.7509 1
Mn Mn8 2 0.4998 0.5624 0.1875 1
Mn Mn9 2 0.4998 0.9368 0.3129 1
Mn Mn10 1 0.0000 0.0000 0.5000 1
Mn Mn11 1 0.0000 0.5000 0.0000 1
Mn Mn12 1 0.5000 0.5000 0.5000 1
Fe Fe13 1 0.5000 0.0000 0.0000 1
O O14 2 0.0048 0.6293 0.8932 1
O O15 2 0.0065 0.6426 0.3787 1
O O16 2 0.0073 0.1286 0.3925 1
O O17 2 0.0078 0.1430 0.8782 1
O O18 2 0.2278 0.8645 0.3793 1
O O19 2 0.2279 0.6288 0.1148 1
O O20 2 0.2282 0.1291 0.6143 1
O O21 2 0.2285 0.3650 0.8789 1
O O22 2 0.2671 0.8690 0.8845 1
O O23 2 0.2715 0.6352 0.6210 1
O O24 2 0.2719 0.3703 0.3846 1
O O25 2 0.2828 0.1274 0.1149 1
O O26 2 0.4919 0.8689 0.1078 1
O O27 2 0.4925 0.8573 0.6218 1
O O28 2 0.4930 0.3565 0.1215 1
O O29 2 0.4936 0.3713 0.6070 1
] | 0.657 | 0.014 | 0.2444 | 0.0199 |
MP | Ba5Zn2B4(O6F)2 | data_[Ba20Zn8B16O48F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
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 [26.1303]
_cell_length_b [7.3668]
_cell_length_c [8.1325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Zn2B4(O6F)2]
_chemical_formula_sum '[Ba20 Zn8 B16 O48 F8]'
_cell_volume [1507.7398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0745 0.3887 0.1646 1
Ba Ba1 8 0.1675 0.0941 0.9007 1
Ba Ba2 4 0.0000 0.0694 0.7500 1
Zn Zn3 8 0.1912 0.3464 0.5167 1
B B4 8 0.0766 0.1910 0.5302 1
B B5 8 0.2246 0.3467 0.2245 1
O O6 8 0.0248 0.2526 0.4588 1
O O7 8 0.0865 0.0151 0.5910 1
O O8 8 0.1175 0.3154 0.5318 1
O O9 8 0.1815 0.2741 0.2717 1
O O10 8 0.2177 0.4069 0.0572 1
O O11 8 0.2251 0.1439 0.6645 1
F F12 8 0.0771 0.3140 0.8513 1
] | 3.639 | 0.011 | 0.5946 | 0.0164 |
MP | LiPH4CO3 | data_[Li4P4H16C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4082]
_cell_length_b [4.6859]
_cell_length_c [9.6225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiPH4CO3]
_chemical_formula_sum '[Li4 P4 H16 C4 O12]'
_cell_volume [421.6999]
_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 0.4913 0.1011 0.3605 1
P P1 4 0.2980 0.1013 0.0772 1
H H2 4 0.0592 0.2119 0.5733 1
H H3 4 0.0949 0.0185 0.2031 1
H H4 4 0.1667 0.1321 0.7343 1
H H5 4 0.2759 0.6799 0.9756 1
C C6 4 0.1398 0.2042 0.1543 1
O O7 4 0.2449 0.6168 0.4547 1
O O8 4 0.3573 0.1302 0.5116 1
O O9 4 0.4054 0.5481 0.6834 1
] | 5.61 | 0.014 | 0.7021 | 0.0199 |
MP | Li5FeO3F | data_[Li10Fe2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4718]
_cell_length_b [6.6405]
_cell_length_c [5.4828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li5FeO3F]
_chemical_formula_sum '[Li10 Fe2 O6 F2]'
_cell_volume [198.7606]
_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 0.1129 0.2697 0.3742 1
Li Li1 2 0.4122 0.2268 0.0811 1
Li Li2 2 0.8281 0.2513 0.8042 1
Li Li3 1 0.1148 0.5000 0.9747 1
Li Li4 1 0.3548 0.5000 0.6355 1
Li Li5 1 0.6624 0.0000 0.3395 1
Li Li6 1 0.9965 0.0000 0.0865 1
Fe Fe7 1 0.2894 0.0000 0.6642 1
Fe Fe8 1 0.6916 0.5000 0.2751 1
O O9 2 0.1892 0.2633 0.7711 1
O O10 2 0.7951 0.2367 0.1673 1
O O11 1 0.2995 0.0000 0.2843 1
O O12 1 0.3108 0.5000 0.2741 1
F F13 1 0.6997 0.5000 0.6869 1
F F14 1 0.7077 0.0000 0.6840 1
] | 2.471 | 0.273 | 0.5029 | 0.1953 |
MP | Fe3O4 | data_[Fe12O16]
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
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.9933]
_cell_length_b [2.9332]
_cell_length_c [9.8682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [289.2583]
_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 2 0.0712 0.2495 0.1215 1
Fe Fe1 2 0.2609 0.2602 0.8699 1
Fe Fe2 2 0.4249 0.2484 0.1173 1
Fe Fe3 2 0.5746 0.2394 0.3770 1
Fe Fe4 2 0.7372 0.2719 0.6324 1
Fe Fe5 2 0.9238 0.2391 0.3836 1
O O6 2 0.0038 0.2562 0.7516 1
O O7 2 0.1187 0.2465 0.4805 1
O O8 2 0.2458 0.2412 0.2254 1
O O9 2 0.3774 0.2428 0.4608 1
O O10 2 0.5049 0.2590 0.7542 1
O O11 2 0.6126 0.2569 0.0177 1
O O12 2 0.7537 0.2248 0.2870 1
O O13 2 0.8906 0.2605 0.0211 1
] | 0.325 | 0.13 | 0.1531 | 0.1133 |
MP | Pr4FeS7 | data_[Pr8Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.9291]
_cell_length_b [6.9976]
_cell_length_c [9.9496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Pr4FeS7]
_chemical_formula_sum '[Pr8 Fe2 S14]'
_cell_volume [599.1136]
_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 0.1557 0.2245 0.3756 1
Pr Pr1 2 0.2193 0.2246 0.8446 1
Pr Pr2 2 0.3368 0.6793 0.6666 1
Pr Pr3 2 0.3751 0.7238 0.2192 1
Fe Fe4 2 0.0019 0.5173 0.9985 1
S S5 2 0.0749 0.4670 0.5625 1
S S6 2 0.1016 0.8353 0.2326 1
S S7 2 0.1281 0.8345 0.9001 1
S S8 2 0.2335 0.3355 0.1307 1
S S9 2 0.3326 0.0636 0.6669 1
S S10 2 0.4400 0.4619 0.5105 1
S S11 2 0.4896 0.4647 0.9271 1
] | 0.319 | 0.168 | 0.1511 | 0.1372 |
MP | H6Os5Pt(CO)16 | data_[H24Os20Pt4C64O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9442]
_cell_length_b [15.6895]
_cell_length_c [16.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6Os5Pt(CO)16]
_chemical_formula_sum '[H24 Os20 Pt4 C64 O64]'
_cell_volume [2907.8050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0231 0.5617 0.1638 1
H H1 4 0.0729 0.6998 0.2491 1
Os Os2 4 0.1011 0.6613 0.1556 1
H H3 4 0.1128 0.5605 0.3356 1
Os Os4 4 0.1428 0.5029 0.2483 1
Os Os5 4 0.1918 0.6610 0.3461 1
H H6 4 0.3391 0.5514 0.1656 1
Os Os7 4 0.4296 0.1487 0.1662 1
H H8 4 0.4310 0.7049 0.2771 1
H H9 4 0.4688 0.5758 0.3535 1
Os Os10 4 0.4942 0.5502 0.1736 1
Pt Pt11 4 0.3300 0.6086 0.2571 1
C C12 4 0.0105 0.0651 0.7489 1
C C13 4 0.0586 0.2061 0.4052 1
C C14 4 0.0787 0.6933 0.3969 1
C C15 4 0.1187 0.6193 0.0545 1
C C16 4 0.1628 0.0588 0.6572 1
C C17 4 0.1737 0.7325 0.6459 1
C C18 4 0.2637 0.0613 0.8370 1
C C19 4 0.2715 0.7313 0.8619 1
C C20 4 0.2935 0.0781 0.1033 1
C C21 4 0.3121 0.6154 0.4490 1
C C22 4 0.3334 0.2217 0.2062 1
C C23 4 0.3379 0.0533 0.3130 1
C C24 4 0.4209 0.0124 0.5680 1
C C25 4 0.4213 0.2150 0.0694 1
C C26 4 0.4544 0.6623 0.1191 1
C C27 4 0.4843 0.5489 0.7512 1
O O28 4 0.0104 0.7134 0.4276 1
O O29 4 0.0684 0.6080 0.7501 1
O O30 4 0.1304 0.5935 0.9931 1
O O31 4 0.1518 0.2377 0.4421 1
O O32 4 0.1739 0.0944 0.6000 1
O O33 4 0.2108 0.0362 0.0630 1
O O34 4 0.2175 0.6688 0.6380 1
O O35 4 0.2371 0.0552 0.3054 1
O O36 4 0.2727 0.2367 0.7315 1
O O37 4 0.3203 0.6659 0.8727 1
O O38 4 0.3368 0.0991 0.8912 1
O O39 4 0.3743 0.0495 0.5038 1
O O40 4 0.3848 0.5857 0.5099 1
O O41 4 0.4161 0.2431 0.5110 1
O O42 4 0.4244 0.7277 0.0859 1
O O43 4 0.4767 0.6083 0.7086 1
] | 1.853 | 0.233 | 0.4384 | 0.1743 |
MP | Co(C2N3)3 | data_[Co4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1631]
_cell_length_b [12.8479]
_cell_length_c [12.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Co(C2N3)3]
_chemical_formula_sum '[Co4 C24 N36]'
_cell_volume [1114.6860]
_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
[
Co Co0 4 0.0000 0.3027 0.2500 1
C C1 16 0.1596 0.1443 0.6009 1
C C2 8 0.1599 0.3566 0.7500 1
N N3 16 0.1893 0.3670 0.1382 1
N N4 8 0.0000 0.1586 0.5538 1
N N5 8 0.1879 0.1788 0.2500 1
N N6 4 0.0000 0.4024 0.7500 1
] | 0.529 | 0.379 | 0.2128 | 0.2456 |
MP | Ba3N2 | data_[Ba48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [13.1823]
_cell_length_b [13.1823]
_cell_length_c [13.1823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ba3N2]
_chemical_formula_sum '[Ba48 N32]'
_cell_volume [2290.7043]
_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
[
Ba Ba0 48 0.1119 0.1583 0.6147 1
N N1 24 0.0000 0.2500 0.4430 1
N N2 8 0.2500 0.2500 0.2500 1
] | 0.098 | 0.114 | 0.0634 | 0.1026 |
MP | Sr2LaI7 | data_[Sr8La4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3923]
_cell_length_b [14.8028]
_cell_length_c [15.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr2LaI7]
_chemical_formula_sum '[Sr8 La4 I28]'
_cell_volume [1868.9527]
_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 2 0.2223 0.5329 0.7495 1
Sr Sr1 2 0.2377 0.7968 0.1689 1
Sr Sr2 2 0.2498 0.1271 0.6717 1
Sr Sr3 2 0.3787 0.3727 0.2556 1
La La4 2 0.1519 0.8487 0.5555 1
La La5 2 0.1652 0.0701 0.0541 1
I I6 2 0.0246 0.5272 0.5135 1
I I7 2 0.0593 0.4045 0.9943 1
I I8 2 0.1080 0.1664 0.8645 1
I I9 2 0.1116 0.6830 0.8864 1
I I10 2 0.1124 0.7486 0.3689 1
I I11 2 0.1636 0.2693 0.3935 1
I I12 2 0.1768 0.9974 0.2561 1
I I13 2 0.2122 0.9202 0.7556 1
I I14 2 0.3893 0.3375 0.6918 1
I I15 2 0.3902 0.6892 0.6319 1
I I16 2 0.3956 0.5899 0.1878 1
I I17 2 0.4267 0.2195 0.1120 1
I I18 2 0.4622 0.9352 0.0615 1
I I19 2 0.4656 0.9769 0.5577 1
] | 2.812 | 0.077 | 0.5329 | 0.076 |
MP | MnBPbO4 | data_[Mn4B4Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8144]
_cell_length_b [6.0765]
_cell_length_c [8.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnBPbO4]
_chemical_formula_sum '[Mn4 B4 Pb4 O16]'
_cell_volume [362.8958]
_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 0.0000 0.0000 0.0000 1
B B1 4 0.2025 0.2500 0.2630 1
Pb Pb2 4 0.0362 0.7500 0.3506 1
O O3 8 0.1614 0.0500 0.1891 1
O O4 4 0.1096 0.2500 0.8978 1
O O5 4 0.2207 0.7500 0.9073 1
] | 0.911 | 0.0 | 0.2982 | 0.0 |
MP | Pb2WO5 | data_[Pb8W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4208]
_cell_length_b [5.9620]
_cell_length_c [7.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb2WO5]
_chemical_formula_sum '[Pb8 W4 O20]'
_cell_volume [602.2386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0062 0.5000 0.2451 1
Pb Pb1 4 0.1342 0.0000 0.1120 1
W W2 4 0.1731 0.0000 0.6612 1
O O3 8 0.1476 0.2429 0.7807 1
O O4 4 0.0000 0.2527 0.0000 1
O O5 4 0.0956 0.0000 0.4056 1
O O6 4 0.1952 0.5000 0.3036 1
] | 3.089 | 0.033 | 0.5552 | 0.0392 |
MP | Na2Al3Si3HNO12 | data_[Na8Al12Si12H4N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
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 [Pna2_1]
_cell_length_a [17.6971]
_cell_length_b [15.5630]
_cell_length_c [5.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2Al3Si3HNO12]
_chemical_formula_sum '[Na8 Al12 Si12 H4 N4 O48]'
_cell_volume [1480.5334]
_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 0.0898 0.2301 0.6957 1
Na Na1 4 0.0953 0.7754 0.6917 1
Al Al2 4 0.0396 0.6050 0.2594 1
Al Al3 4 0.0445 0.8985 0.2459 1
Al Al4 4 0.1913 0.2434 0.2221 1
Si Si5 4 0.0534 0.1084 0.2488 1
Si Si6 4 0.0625 0.3874 0.2583 1
Si Si7 4 0.1751 0.5464 0.2890 1
H H8 4 0.2201 0.5261 0.0631 1
N N9 4 0.2194 0.5052 0.5641 1
O O10 4 0.0001 0.3722 0.4746 1
O O11 4 0.0076 0.8583 0.9631 1
O O12 4 0.0200 0.1396 0.9771 1
O O13 4 0.0246 0.3684 0.9896 1
O O14 4 0.0651 0.0059 0.2619 1
O O15 4 0.0853 0.4943 0.2659 1
O O16 4 0.1304 0.8413 0.3079 1
O O17 4 0.1320 0.1591 0.3123 1
O O18 4 0.1331 0.6394 0.3106 1
O O19 4 0.1403 0.3367 0.3079 1
O O20 4 0.2035 0.2219 0.8996 1
O O21 4 0.2128 0.7399 0.8009 1
] | 0.186 | 0.741 | 0.1026 | 0.3799 |
MP | ZrH16C5N2O3F4 | data_[Zr8H128C40N16O24F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [15.2986]
_cell_length_b [9.8189]
_cell_length_c [16.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [ZrH16C5N2O3F4]
_chemical_formula_sum '[Zr8 H128 C40 N16 O24 F32]'
_cell_volume [2521.3657]
_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
[
Zr Zr0 8 0.1040 0.4050 0.5046 1
H H1 8 0.0077 0.2300 0.1742 1
H H2 8 0.0227 0.1335 0.3102 1
H H3 8 0.0672 0.3795 0.1481 1
H H4 8 0.0856 0.1459 0.8539 1
H H5 8 0.0917 0.0258 0.5100 1
H H6 8 0.1130 0.2318 0.7627 1
H H7 8 0.1169 0.2157 0.1408 1
H H8 8 0.1213 0.1704 0.3620 1
H H9 8 0.1241 0.0793 0.2687 1
H H10 8 0.1529 0.4598 0.9508 1
H H11 8 0.1571 0.0924 0.6440 1
H H12 8 0.1971 0.1797 0.8300 1
H H13 8 0.2020 0.4280 0.1647 1
H H14 8 0.2097 0.3418 0.0203 1
H H15 8 0.2469 0.0758 0.2030 1
H H16 8 0.2498 0.1919 0.5088 1
C C17 8 0.0722 0.2792 0.1759 1
C C18 8 0.0920 0.1608 0.3027 1
C C19 8 0.1142 0.4058 0.2997 1
C C20 8 0.1329 0.1521 0.8050 1
C C21 8 0.1895 0.0291 0.6891 1
N N22 8 0.1011 0.2884 0.2589 1
N N23 8 0.1374 0.0228 0.7621 1
O O24 8 0.1039 0.4063 0.3755 1
O O25 8 0.1158 0.4355 0.9957 1
O O26 8 0.2348 0.2901 0.5149 1
F F27 8 0.0392 0.1031 0.9999 1
F F28 8 0.0776 0.2031 0.5006 1
F F29 8 0.1014 0.4129 0.6224 1
F F30 8 0.2059 0.0421 0.9964 1
] | 3.716 | 0.135 | 0.5997 | 0.1166 |
MP | AgH3CN3O4 | data_[Ag8H24C8N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
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 [6.7183]
_cell_length_b [16.8474]
_cell_length_c [10.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH3CN3O4]
_chemical_formula_sum '[Ag8 H24 C8 N24 O32]'
_cell_volume [1141.0316]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0737 0.1853 0.2273 1
Ag Ag1 4 0.3945 0.5272 0.8259 1
H H2 4 0.1764 0.6917 0.0787 1
H H3 4 0.1803 0.0453 0.8465 1
H H4 4 0.2765 0.1451 0.8568 1
H H5 4 0.3207 0.7477 0.2149 1
H H6 4 0.3687 0.0881 0.1179 1
H H7 4 0.4239 0.1878 0.1062 1
C C8 4 0.0182 0.1189 0.6952 1
C C9 4 0.4001 0.6296 0.2215 1
N N10 4 0.1234 0.5594 0.8613 1
N N11 4 0.1776 0.1011 0.8068 1
N N12 4 0.1894 0.5799 0.5020 1
N N13 4 0.2683 0.6929 0.1767 1
N N14 4 0.3681 0.1741 0.5175 1
N N15 4 0.4265 0.1400 0.1664 1
O O16 4 0.0114 0.6861 0.8629 1
O O17 4 0.1146 0.5655 0.3773 1
O O18 4 0.1600 0.6458 0.5458 1
O O19 4 0.2747 0.1133 0.4571 1
O O20 4 0.2944 0.5249 0.5793 1
O O21 4 0.3352 0.2414 0.4598 1
O O22 4 0.3628 0.5639 0.1613 1
O O23 4 0.4959 0.1694 0.6365 1
] | 0.828 | 0.455 | 0.2817 | 0.2778 |
MP | K2TiF6 | data_[K2Ti1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8300]
_cell_length_b [5.8300]
_cell_length_c [4.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2TiF6]
_chemical_formula_sum '[K2 Ti1 F6]'
_cell_volume [139.9748]
_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 0.6945 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1557 0.3114 0.2227 1
] | 4.735 | 0.0 | 0.6595 | 0.0 |
MP | Y2HgRu | data_[Y4Hg2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hg 2.0000 1.5000 1.2450
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4560]
_cell_length_b [12.2875]
_cell_length_c [16.9505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2HgRu]
_chemical_formula_sum '[Y4 Hg2 Ru2]'
_cell_volume [2386.0496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2040 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
] | 0.191 | 2.316 | 0.1046 | 0.704 |
MP | CrCuO4 | data_[Cr4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4832]
_cell_length_b [9.0142]
_cell_length_c [5.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CrCuO4]
_chemical_formula_sum '[Cr4 Cu4 O16]'
_cell_volume [294.4584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.3674 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2627 0.0305 1
O O3 8 0.2365 0.0220 0.7500 1
] | 0.16 | 0.041 | 0.0918 | 0.0465 |
MP | Y(PO3)3 | data_[Y2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8581]
_cell_length_b [7.7319]
_cell_length_c [8.2715]
_cell_angle_alpha [72.9043]
_cell_angle_beta [72.4416]
_cell_angle_gamma [71.8517]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y(PO3)3]
_chemical_formula_sum '[Y2 P6 O18]'
_cell_volume [387.5676]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.1384 0.9516 0.2356 1
Y Y1 1 0.4822 0.3444 0.9265 1
P P2 1 0.0083 0.3690 0.8971 1
P P3 1 0.2000 0.1798 0.5992 1
P P4 1 0.4946 0.8340 0.6915 1
P P5 1 0.5552 0.0910 0.3474 1
P P6 1 0.6737 0.8734 0.9499 1
P P7 1 0.9315 0.6634 0.0635 1
O O8 1 0.0701 0.1303 0.5152 1
O O9 1 0.0719 0.5544 0.8940 1
O O10 1 0.0745 0.7682 0.0809 1
O O11 1 0.0822 0.7413 0.4654 1
O O12 1 0.0983 0.3457 0.6954 1
O O13 1 0.1514 0.2141 0.9997 1
O O14 1 0.2953 0.0021 0.7414 1
O O15 1 0.4089 0.2348 0.4708 1
O O16 1 0.4292 0.1148 0.2179 1
O O17 1 0.4469 0.6492 0.7637 1
O O18 1 0.4653 0.8385 0.0636 1
O O19 1 0.5508 0.8871 0.4851 1
O O20 1 0.5691 0.2723 0.6929 1
O O21 1 0.6838 0.8508 0.7519 1
O O22 1 0.7249 0.0582 0.9199 1
O O23 1 0.7756 0.3984 0.9421 1
O O24 1 0.7770 0.1056 0.2881 1
O O25 1 0.8409 0.5277 0.2114 1
] | 0.827 | 0.481 | 0.2815 | 0.2883 |
MP | Ga2TeSe2 | data_[Ga8Te4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.4350]
_cell_length_b [7.4350]
_cell_length_c [10.9956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ga2TeSe2]
_chemical_formula_sum '[Ga8 Te4 Se8]'
_cell_volume [607.8295]
_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
[
Ga Ga0 8 0.0000 0.2252 0.1762 1
Te Te1 4 0.0000 0.0000 0.7803 1
Se Se2 8 0.0000 0.2521 0.3992 1
] | 1.614 | 0.0 | 0.4089 | 0.0 |
MP | K3Zr2NF12 | data_[K12Zr8N4F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9255]
_cell_length_b [8.2025]
_cell_length_c [13.0739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Zr2NF12]
_chemical_formula_sum '[K12 Zr8 N4 F48]'
_cell_volume [1219.5189]
_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 0.1483 0.5000 0.3383 1
K K1 4 0.1551 0.0000 0.3551 1
K K2 4 0.1798 0.5000 0.8108 1
Zr Zr3 4 0.0000 0.2440 0.5000 1
Zr Zr4 4 0.0000 0.2893 0.0000 1
N N5 4 0.1283 0.0000 0.8489 1
F F6 8 0.0140 0.3068 0.6577 1
F F7 8 0.1094 0.1635 0.1413 1
F F8 8 0.1172 0.3253 0.9438 1
F F9 8 0.1734 0.1909 0.5557 1
F F10 4 0.0173 0.0000 0.5964 1
F F11 4 0.0821 0.5000 0.1075 1
F F12 4 0.1067 0.5000 0.5452 1
F F13 4 0.1298 0.0000 0.9536 1
] | 5.168 | 0.179 | 0.6814 | 0.1438 |
MP | Li4FeO4 | data_[Li8Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2344]
_cell_length_b [5.2733]
_cell_length_c [7.2436]
_cell_angle_alpha [74.1871]
_cell_angle_beta [89.4036]
_cell_angle_gamma [70.7065]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4FeO4]
_chemical_formula_sum '[Li8 Fe2 O8]'
_cell_volume [180.8745]
_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 0.2108 0.5848 0.8603 1
Li Li1 2 0.2440 0.7833 0.4862 1
Li Li2 2 0.2494 0.1975 0.6895 1
Li Li3 2 0.2776 0.9459 0.0678 1
Fe Fe4 2 0.2879 0.4079 0.2540 1
O O5 2 0.0063 0.7019 0.1109 1
O O6 2 0.1151 0.2008 0.4132 1
O O7 2 0.4633 0.8308 0.8488 1
O O8 2 0.4990 0.5969 0.3038 1
] | 0.304 | 0.069 | 0.1461 | 0.0698 |
MP | RbSbSe2 | data_[Rb4Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9165]
_cell_length_b [6.9180]
_cell_length_c [12.8821]
_cell_angle_alpha [99.3474]
_cell_angle_beta [101.1855]
_cell_angle_gamma [104.6146]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbSbSe2]
_chemical_formula_sum '[Rb4 Sb4 Se8]'
_cell_volume [570.4253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1122 0.2818 0.4215 1
Rb Rb1 2 0.4362 0.6757 0.8463 1
Sb Sb2 2 0.0103 0.2129 0.9132 1
Sb Sb3 2 0.4094 0.8109 0.3462 1
Se Se4 2 0.0174 0.7592 0.3173 1
Se Se5 2 0.0225 0.1762 0.1330 1
Se Se6 2 0.3759 0.7948 0.1224 1
Se Se7 2 0.4241 0.7991 0.5890 1
] | 1.538 | 0.0 | 0.3988 | 0.0 |
MP | Li6PClO5 | data_[Li24P4Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3378]
_cell_length_b [8.3378]
_cell_length_c [8.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li6PClO5]
_chemical_formula_sum '[Li24 P4 Cl4 O20]'
_cell_volume [579.6311]
_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 24 0.0172 0.2500 0.7500 1
P P1 4 0.0000 0.0000 0.5000 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1080 0.1080 0.3920 1
O O4 4 0.2500 0.2500 0.7500 1
] | 5.241 | 0.007 | 0.6849 | 0.0115 |
MP | Cs2TlGaBr6 | data_[Cs8Tl4Ga4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5453]
_cell_length_b [11.5453]
_cell_length_c [11.5453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlGaBr6]
_chemical_formula_sum '[Cs8 Tl4 Ga4 Br24]'
_cell_volume [1538.9083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2240 1
] | 1.746 | 0.071 | 0.4256 | 0.0714 |
MP | Sb3(BrF8)2 | data_[Sb12Br8F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6641]
_cell_length_b [7.8623]
_cell_length_c [14.8122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb3(BrF8)2]
_chemical_formula_sum '[Sb12 Br8 F64]'
_cell_volume [1586.3726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.1289 0.1425 0.6212 1
Sb Sb1 4 0.2500 0.2500 0.0000 1
Br Br2 8 0.0684 0.3347 0.2966 1
F F3 8 0.0085 0.0216 0.6205 1
F F4 8 0.0824 0.2660 0.5169 1
F F5 8 0.0961 0.3111 0.7046 1
F F6 8 0.1455 0.3397 0.9230 1
F F7 8 0.1672 0.0442 0.0244 1
F F8 8 0.1846 0.0124 0.2094 1
F F9 8 0.2010 0.3633 0.0996 1
F F10 8 0.2411 0.2729 0.3910 1
] | 0.063 | 0.0 | 0.0451 | 0.0 |
MP | K4Ti3Mn(PO4)6 | data_[K8Ti6Mn2P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.0537]
_cell_length_b [10.0229]
_cell_length_c [10.0566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K4Ti3Mn(PO4)6]
_chemical_formula_sum '[K8 Ti6 Mn2 P12 O48]'
_cell_volume [1013.3819]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0520 0.7970 0.2885 1
K K1 2 0.1903 0.0639 0.9375 1
K K2 2 0.3222 0.4322 0.4307 1
K K3 2 0.4582 0.7034 0.8061 1
Ti Ti4 2 0.1085 0.6398 0.6428 1
Ti Ti5 2 0.1668 0.4152 0.0873 1
Ti Ti6 2 0.3401 0.0882 0.5878 1
Mn Mn7 2 0.3950 0.8551 0.1462 1
P P8 2 0.0247 0.9590 0.6273 1
P P9 2 0.1161 0.7239 0.9567 1
P P10 2 0.2085 0.1325 0.2767 1
P P11 2 0.2892 0.3770 0.7704 1
P P12 2 0.3721 0.7697 0.4627 1
P P13 2 0.4794 0.5399 0.1269 1
O O14 2 0.0211 0.2945 0.0309 1
O O15 2 0.0220 0.8117 0.5796 1
O O16 2 0.0483 0.5475 0.4767 1
O O17 2 0.0510 0.4795 0.2402 1
O O18 2 0.0597 0.0886 0.2751 1
O O19 2 0.0967 0.5761 0.0014 1
O O20 2 0.1628 0.7249 0.8082 1
O O21 2 0.1703 0.0051 0.6477 1
O O22 2 0.1862 0.4719 0.7007 1
O O23 2 0.2142 0.7985 0.0430 1
O O24 2 0.2261 0.2703 0.2071 1
O O25 2 0.2459 0.3566 0.9178 1
O O26 2 0.2529 0.1505 0.4237 1
O O27 2 0.2731 0.2411 0.6964 1
O O28 2 0.2748 0.6985 0.5620 1
O O29 2 0.2912 0.0320 0.2007 1
O O30 2 0.3168 0.7568 0.3229 1
O O31 2 0.3287 0.4993 0.1459 1
O O32 2 0.3911 0.9177 0.5056 1
O O33 2 0.4279 0.4350 0.7569 1
O O34 2 0.4485 0.9379 0.9577 1
O O35 2 0.4543 0.0303 0.7305 1
O O36 2 0.4908 0.6810 0.0733 1
O O37 2 0.4915 0.1979 0.5173 1
] | 1.257 | 0.07 | 0.3581 | 0.0706 |
MP | RbTaPS6 | data_[Rb16Ta16P16S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4588]
_cell_length_b [18.0306]
_cell_length_c [18.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbTaPS6]
_chemical_formula_sum '[Rb16 Ta16 P16 S96]'
_cell_volume [4033.5108]
_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
[
Rb Rb0 4 0.1398 0.0154 0.1288 1
Rb Rb1 4 0.1671 0.6724 0.0228 1
Rb Rb2 4 0.3073 0.0676 0.4554 1
Rb Rb3 4 0.4580 0.1258 0.0111 1
Ta Ta4 4 0.0232 0.7130 0.7306 1
Ta Ta5 4 0.1632 0.6222 0.3355 1
Ta Ta6 4 0.3320 0.2231 0.1948 1
Ta Ta7 4 0.4944 0.1121 0.7462 1
P P8 4 0.0161 0.5448 0.8022 1
P P9 4 0.1446 0.2124 0.9846 1
P P10 4 0.2974 0.6104 0.5486 1
P P11 4 0.4751 0.5587 0.1677 1
S S12 4 0.0090 0.6675 0.5850 1
S S13 4 0.0154 0.7165 0.3298 1
S S14 4 0.0189 0.0506 0.2387 1
S S15 4 0.0266 0.5208 0.9115 1
S S16 4 0.0842 0.6699 0.1847 1
S S17 4 0.1069 0.1165 0.7837 1
S S18 4 0.1474 0.6085 0.8162 1
S S19 4 0.1546 0.5590 0.4582 1
S S20 4 0.1634 0.2113 0.5751 1
S S21 4 0.1683 0.2435 0.3920 1
S S22 4 0.2113 0.7349 0.2745 1
S S23 4 0.2665 0.1614 0.2616 1
S S24 4 0.2694 0.1397 0.0647 1
S S25 4 0.2743 0.5426 0.3290 1
S S26 4 0.3005 0.6534 0.6539 1
S S27 4 0.3027 0.6921 0.4707 1
S S28 4 0.3336 0.1499 0.7590 1
S S29 4 0.3594 0.0108 0.6688 1
S S30 4 0.4021 0.5216 0.7885 1
S S31 4 0.4285 0.6019 0.0534 1
S S32 4 0.4333 0.5430 0.6049 1
S S33 4 0.4555 0.2000 0.6441 1
S S34 4 0.4705 0.2138 0.8332 1
S S35 4 0.4954 0.1363 0.2375 1
] | 1.746 | 0.0 | 0.4256 | 0.0 |
MP | Er3TaO7 | data_[Er12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5226]
_cell_length_b [7.3477]
_cell_length_c [7.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3TaO7]
_chemical_formula_sum '[Er12 Ta4 O28]'
_cell_volume [580.7204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.2326 0.2793 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1296 0.3038 0.5306 1
O O4 8 0.1332 0.0169 0.2500 1
O O5 4 0.0000 0.4291 0.2500 1
] | 3.492 | 0.036 | 0.5846 | 0.042 |
MP | Ca10Si5(ClO10)2 | data_[Ca40Si20Cl8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7290]
_cell_length_b [18.7723]
_cell_length_c [15.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca10Si5(ClO10)2]
_chemical_formula_sum '[Ca40 Si20 Cl8 O80]'
_cell_volume [2202.7380]
_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 0.0716 0.4469 0.8824 1
Ca Ca1 8 0.0757 0.0434 0.4035 1
Ca Ca2 8 0.1658 0.2357 0.1052 1
Ca Ca3 8 0.1783 0.2729 0.5998 1
Ca Ca4 8 0.2405 0.1031 0.7496 1
Si Si5 8 0.0558 0.3840 0.4359 1
Si Si6 8 0.1316 0.1177 0.9385 1
Si Si7 4 0.0000 0.2775 0.7500 1
Cl Cl8 8 0.2408 0.0469 0.2545 1
O O9 8 0.0219 0.0777 0.8493 1
O O10 8 0.0499 0.1620 0.3603 1
O O11 8 0.0528 0.3257 0.8412 1
O O12 8 0.0744 0.1980 0.9588 1
O O13 8 0.0776 0.4266 0.3484 1
O O14 8 0.1256 0.4274 0.5280 1
O O15 8 0.1260 0.3017 0.4444 1
O O16 8 0.1492 0.9376 0.5214 1
O O17 8 0.1673 0.3709 0.0844 1
O O18 8 0.1776 0.2278 0.7473 1
] | 0.548 | 0.06 | 0.2177 | 0.0626 |
MP | LiCa9Mg(PO4)7 | data_[Li4Ca36Mg4P28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.4187]
_cell_length_b [13.8424]
_cell_length_c [18.0455]
_cell_angle_alpha [102.5489]
_cell_angle_beta [90.0001]
_cell_angle_gamma [112.1062]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCa9Mg(PO4)7]
_chemical_formula_sum '[Li4 Ca36 Mg4 P28 O112]'
_cell_volume [2343.9642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2226 0.4435 0.4051 1
Li Li1 1 0.4678 0.9396 0.1545 1
Li Li2 1 0.7639 0.5334 0.9236 1
Li Li3 1 0.9658 0.9394 0.6567 1
Ca Ca4 1 0.0011 0.0276 0.4747 1
Ca Ca5 1 0.0559 0.5269 0.0233 1
Ca Ca6 1 0.0635 0.7057 0.2172 1
Ca Ca7 1 0.1124 0.2086 0.1715 1
Ca Ca8 1 0.1270 0.8097 0.0315 1
Ca Ca9 1 0.1558 0.7092 0.7126 1
Ca Ca10 1 0.1675 0.3127 0.5753 1
Ca Ca11 1 0.2000 0.8148 0.5493 1
Ca Ca12 1 0.2194 0.0260 0.2768 1
Ca Ca13 1 0.2770 0.5273 0.2243 1
Ca Ca14 1 0.3070 0.2071 0.9650 1
Ca Ca15 1 0.3147 0.0298 0.7677 1
Ca Ca16 1 0.3459 0.7087 0.9200 1
Ca Ca17 1 0.3660 0.3129 0.7956 1
Ca Ca18 1 0.3869 0.8081 0.3252 1
Ca Ca19 1 0.3906 0.2039 0.4708 1
Ca Ca20 1 0.4305 0.3115 0.2836 1
Ca Ca21 1 0.4551 0.5275 0.0161 1
Ca Ca22 1 0.5089 0.0349 0.9731 1
Ca Ca23 1 0.5601 0.5266 0.5245 1
Ca Ca24 1 0.5643 0.7086 0.7174 1
Ca Ca25 1 0.6078 0.2084 0.6728 1
Ca Ca26 1 0.6268 0.8114 0.5296 1
Ca Ca27 1 0.6534 0.7095 0.2138 1
Ca Ca28 1 0.6666 0.3104 0.0758 1
Ca Ca29 1 0.6980 0.8146 0.0505 1
Ca Ca30 1 0.7240 0.0299 0.7752 1
Ca Ca31 1 0.7731 0.5305 0.7233 1
Ca Ca32 1 0.8047 0.2088 0.4628 1
Ca Ca33 1 0.8199 0.0292 0.2637 1
Ca Ca34 1 0.8456 0.7066 0.4184 1
Ca Ca35 1 0.8615 0.3094 0.2993 1
Ca Ca36 1 0.8911 0.2014 0.9678 1
Ca Ca37 1 0.8964 0.8131 0.8244 1
Ca Ca38 1 0.9350 0.3111 0.7855 1
Ca Ca39 1 0.9567 0.5275 0.5164 1
Mg Mg40 1 0.0011 0.0010 0.0027 1
Mg Mg41 1 0.2531 0.4988 0.7512 1
Mg Mg42 1 0.5038 0.0022 0.4988 1
Mg Mg43 1 0.7539 0.5027 0.2513 1
P P44 1 0.0269 0.5989 0.8451 1
P P45 1 0.0324 0.0984 0.8400 1
P P46 1 0.0567 0.6009 0.3643 1
P P47 1 0.1011 0.2039 0.3647 1
P P48 1 0.1882 0.4121 0.9097 1
P P49 1 0.1886 0.9142 0.4110 1
P P50 1 0.1995 0.9108 0.8905 1
P P51 1 0.2899 0.1010 0.6175 1
P P52 1 0.3188 0.5955 0.5863 1
P P53 1 0.3263 0.0994 0.0945 1
P P54 1 0.3509 0.7012 0.1162 1
P P55 1 0.4561 0.4069 0.1379 1
P P56 1 0.4746 0.4083 0.6606 1
P P57 1 0.4790 0.9130 0.6559 1
P P58 1 0.5255 0.6022 0.3477 1
P P59 1 0.5279 0.1002 0.3368 1
P P60 1 0.5524 0.5978 0.8653 1
P P61 1 0.6022 0.2062 0.8650 1
P P62 1 0.6853 0.4094 0.4098 1
P P63 1 0.6907 0.9117 0.9112 1
P P64 1 0.6986 0.9104 0.3889 1
P P65 1 0.7891 0.0961 0.1167 1
P P66 1 0.8224 0.6004 0.0908 1
P P67 1 0.8281 0.1017 0.5957 1
P P68 1 0.8527 0.7057 0.6204 1
P P69 1 0.9612 0.4107 0.6404 1
P P70 1 0.9695 0.4116 0.1595 1
P P71 1 0.9798 0.9130 0.1564 1
O O72 1 0.0143 0.7430 0.6212 1
O O73 1 0.0285 0.0314 0.1940 1
O O74 1 0.0365 0.3741 0.9283 1
O O75 1 0.0390 0.4885 0.3764 1
O O76 1 0.0437 0.0824 0.3492 1
O O77 1 0.0480 0.1014 0.9225 1
O O78 1 0.0555 0.6473 0.9336 1
O O79 1 0.0581 0.5348 0.1663 1
O O80 1 0.0599 0.6717 0.4462 1
O O81 1 0.0644 0.3727 0.2092 1
O O82 1 0.0660 0.8767 0.4568 1
O O83 1 0.0724 0.8922 0.9361 1
O O84 1 0.0729 0.3920 0.6840 1
O O85 1 0.0956 0.8766 0.1758 1
O O86 1 0.1527 0.8496 0.3260 1
O O87 1 0.1531 0.8752 0.8037 1
O O88 1 0.1640 0.6014 0.8086 1
O O89 1 0.1776 0.1433 0.8148 1
O O90 1 0.1874 0.2430 0.4462 1
O O91 1 0.1882 0.3882 0.8162 1
O O92 1 0.1913 0.6406 0.3241 1
O O93 1 0.1938 0.9837 0.6242 1
O O94 1 0.1943 0.2487 0.3043 1
O O95 1 0.1949 0.1039 0.0610 1
O O96 1 0.2037 0.1474 0.5778 1
O O97 1 0.2189 0.6473 0.5627 1
O O98 1 0.2250 0.0279 0.4149 1
O O99 1 0.2593 0.5344 0.9425 1
O O100 1 0.2633 0.3486 0.9366 1
O O101 1 0.2879 0.4881 0.5371 1
O O102 1 0.2915 0.8545 0.9147 1
O O103 1 0.2921 0.5790 0.0947 1
O O104 1 0.2972 0.0310 0.9043 1
O O105 1 0.2977 0.7484 0.0569 1
O O106 1 0.3021 0.5999 0.6769 1
O O107 1 0.3064 0.7482 0.1987 1
O O108 1 0.3077 0.3497 0.1647 1
O O109 1 0.3125 0.8908 0.4447 1
O O110 1 0.3281 0.3894 0.6947 1
O O111 1 0.3289 0.9840 0.0780 1
O O112 1 0.3334 0.8541 0.6882 1
O O113 1 0.3395 0.1437 0.1850 1
O O114 1 0.3569 0.1660 0.6935 1
O O115 1 0.4039 0.4835 0.3276 1
O O116 1 0.4107 0.0972 0.5648 1
O O117 1 0.4376 0.6015 0.8170 1
O O118 1 0.4427 0.1694 0.3311 1
O O119 1 0.4498 0.3494 0.5746 1
O O120 1 0.4498 0.1689 0.0578 1
O O121 1 0.4501 0.9830 0.2857 1
O O122 1 0.4512 0.8921 0.5686 1
O O123 1 0.4640 0.3722 0.0544 1
O O124 1 0.4671 0.6654 0.3041 1
O O125 1 0.4749 0.6687 0.5858 1
O O126 1 0.4816 0.2433 0.8740 1
O O127 1 0.4834 0.5328 0.1584 1
O O128 1 0.5175 0.7457 0.1204 1
O O129 1 0.5268 0.0323 0.6921 1
O O130 1 0.5317 0.4862 0.8790 1
O O131 1 0.5335 0.3731 0.4293 1
O O132 1 0.5397 0.0774 0.8446 1
O O133 1 0.5421 0.1010 0.4267 1
O O134 1 0.5492 0.5318 0.6648 1
O O135 1 0.5555 0.6456 0.4354 1
O O136 1 0.5561 0.6733 0.9461 1
O O137 1 0.5634 0.8776 0.9593 1
O O138 1 0.5646 0.3910 0.1835 1
O O139 1 0.5656 0.3734 0.7085 1
O O140 1 0.5740 0.8930 0.4357 1
O O141 1 0.5887 0.8737 0.6751 1
O O142 1 0.6499 0.8472 0.8225 1
O O143 1 0.6536 0.8737 0.2999 1
O O144 1 0.6622 0.6033 0.3087 1
O O145 1 0.6805 0.1451 0.3099 1
O O146 1 0.6831 0.3867 0.3200 1
O O147 1 0.6919 0.2446 0.9441 1
O O148 1 0.6928 0.2440 0.8057 1
O O149 1 0.6938 0.6412 0.8305 1
O O150 1 0.6941 0.9832 0.1275 1
O O151 1 0.6942 0.1009 0.5623 1
O O152 1 0.6987 0.1453 0.0743 1
O O153 1 0.7217 0.6462 0.0594 1
O O154 1 0.7238 0.0320 0.9149 1
O O155 1 0.7550 0.5341 0.4454 1
O O156 1 0.7684 0.3515 0.4397 1
O O157 1 0.7837 0.8498 0.4148 1
O O158 1 0.7881 0.4832 0.0359 1
O O159 1 0.7884 0.5777 0.5947 1
O O160 1 0.7947 0.7445 0.5557 1
O O161 1 0.8005 0.0343 0.4069 1
O O162 1 0.8096 0.8890 0.9394 1
O O163 1 0.8096 0.7452 0.6963 1
O O164 1 0.8101 0.6043 0.1759 1
O O165 1 0.8104 0.3520 0.6670 1
O O166 1 0.8318 0.8485 0.1845 1
O O167 1 0.8333 0.9812 0.5796 1
O O168 1 0.8339 0.1413 0.6849 1
O O169 1 0.8341 0.3901 0.1933 1
O O170 1 0.8631 0.1717 0.1956 1
O O171 1 0.9022 0.4832 0.8296 1
O O172 1 0.9124 0.1017 0.0675 1
O O173 1 0.9408 0.6029 0.3161 1
O O174 1 0.9409 0.1684 0.8350 1
O O175 1 0.9470 0.3504 0.0713 1
O O176 1 0.9475 0.1646 0.5550 1
O O177 1 0.9491 0.9883 0.7862 1
O O178 1 0.9570 0.8908 0.0673 1
O O179 1 0.9686 0.6670 0.8036 1
O O180 1 0.9697 0.3713 0.5523 1
O O181 1 0.9761 0.6666 0.0848 1
O O182 1 0.9864 0.2470 0.3740 1
O O183 1 0.9867 0.5340 0.6547 1
] | 4.706 | 0.033 | 0.658 | 0.0392 |
MP | Ho4Mo4O11 | data_[Ho16Mo16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.7753]
_cell_length_b [15.9878]
_cell_length_c [5.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ho4Mo4O11]
_chemical_formula_sum '[Ho16 Mo16 O44]'
_cell_volume [984.8087]
_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 0.0766 0.0988 0.5000 1
Ho Ho1 4 0.0967 0.2365 0.0000 1
Ho Ho2 4 0.1155 0.9229 0.0000 1
Ho Ho3 4 0.1845 0.7771 0.5000 1
Mo Mo4 8 0.1358 0.5860 0.2752 1
Mo Mo5 4 0.0834 0.4396 0.0000 1
Mo Mo6 4 0.0961 0.4289 0.5000 1
O O7 8 0.0399 0.8277 0.2473 1
O O8 8 0.1897 0.3604 0.2374 1
O O9 8 0.2239 0.1749 0.2639 1
O O10 4 0.0000 0.0000 0.2456 1
O O11 4 0.0408 0.6671 0.5000 1
O O12 4 0.0478 0.6544 0.0000 1
O O13 4 0.2318 0.5230 0.0000 1
O O14 4 0.2477 0.5136 0.5000 1
] | 0.495 | 0.196 | 0.2037 | 0.1537 |
MP | Ta6Mn2Zn3O20 | data_[Ta6Mn2Zn3O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2399]
_cell_length_b [7.2841]
_cell_length_c [7.7453]
_cell_angle_alpha [75.6637]
_cell_angle_beta [75.9750]
_cell_angle_gamma [86.1459]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta6Mn2Zn3O20]
_chemical_formula_sum '[Ta6 Mn2 Zn3 O20]'
_cell_volume [383.9272]
_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
[
Ta Ta0 1 0.0274 0.9800 0.9983 1
Ta Ta1 1 0.1664 0.6335 0.3851 1
Ta Ta2 1 0.3607 0.8284 0.6171 1
Ta Ta3 1 0.5069 0.4978 0.9986 1
Ta Ta4 1 0.6588 0.1429 0.3821 1
Ta Ta5 1 0.8463 0.3325 0.6244 1
Mn Mn6 1 0.1862 0.1924 0.2384 1
Mn Mn7 1 0.7112 0.6621 0.2420 1
Zn Zn8 1 0.3044 0.3098 0.7654 1
Zn Zn9 1 0.5910 0.0134 0.9968 1
Zn Zn10 1 0.8374 0.7789 0.7500 1
O O11 1 0.0752 0.2367 0.9944 1
O O12 1 0.1002 0.7836 0.5843 1
O O13 1 0.1265 0.3889 0.5895 1
O O14 1 0.1440 0.8749 0.2046 1
O O15 1 0.2492 0.9793 0.7945 1
O O16 1 0.2675 0.4894 0.1999 1
O O17 1 0.3660 0.5876 0.7986 1
O O18 1 0.3891 0.0752 0.4136 1
O O19 1 0.4236 0.6861 0.4122 1
O O20 1 0.4414 0.2360 0.9952 1
O O21 1 0.5552 0.7520 0.0037 1
O O22 1 0.5885 0.2880 0.5906 1
O O23 1 0.6328 0.8928 0.5915 1
O O24 1 0.6400 0.3828 0.2023 1
O O25 1 0.7443 0.4910 0.7988 1
O O26 1 0.7550 0.9955 0.1941 1
O O27 1 0.8483 0.0955 0.8095 1
O O28 1 0.8918 0.5762 0.4184 1
O O29 1 0.9128 0.1879 0.4186 1
O O30 1 0.9242 0.7459 0.9875 1
] | 2.138 | 0.051 | 0.47 | 0.0552 |
MP | LiV3O5F | data_[Li2V6O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0947]
_cell_length_b [5.5198]
_cell_length_c [8.9831]
_cell_angle_alpha [107.5928]
_cell_angle_beta [90.3512]
_cell_angle_gamma [116.3286]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV3O5F]
_chemical_formula_sum '[Li2 V6 O10 F2]'
_cell_volume [212.8963]
_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 0.1870 0.4021 0.0723 1
Li Li1 1 0.6628 0.3952 0.5671 1
V V2 1 0.0150 0.0417 0.6795 1
V V3 1 0.2953 0.5647 0.4141 1
V V4 1 0.4884 0.9484 0.8197 1
V V5 1 0.5255 0.0224 0.1758 1
V V6 1 0.7970 0.5676 0.9071 1
V V7 1 0.9918 0.9438 0.3161 1
O O8 1 0.0277 0.7610 0.7934 1
O O9 1 0.0526 0.7965 0.4637 1
O O10 1 0.0570 0.7537 0.1187 1
O O11 1 0.4127 0.2369 0.3613 1
O O12 1 0.4578 0.2525 0.7458 1
O O13 1 0.5507 0.7569 0.2856 1
O O14 1 0.5604 0.7700 0.9690 1
O O15 1 0.5725 0.7620 0.6205 1
O O16 1 0.9201 0.2605 0.8708 1
O O17 1 0.9580 0.2374 0.2447 1
F F18 1 0.4793 0.2498 0.0347 1
F F19 1 0.9883 0.2771 0.5403 1
] | 0.985 | 0.085 | 0.3121 | 0.082 |
MP | RbSrP3(HO2)6 | data_[Rb4Sr4P12H24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
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 [Pnma]
_cell_length_a [9.2778]
_cell_length_b [8.2624]
_cell_length_c [15.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbSrP3(HO2)6]
_chemical_formula_sum '[Rb4 Sr4 P12 H24 O48]'
_cell_volume [1186.7358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0984 0.7500 0.6941 1
Sr Sr1 4 0.0943 0.2500 0.9753 1
P P2 8 0.1758 0.5752 0.3065 1
P P3 4 0.0107 0.7500 0.4354 1
H H4 8 0.1231 0.5116 0.1271 1
H H5 8 0.1318 0.6523 0.8888 1
H H6 8 0.2167 0.5988 0.0559 1
O O7 8 0.0338 0.5974 0.3682 1
O O8 8 0.1254 0.5379 0.0645 1
O O9 8 0.1416 0.0482 0.2390 1
O O10 8 0.1927 0.0526 0.8621 1
O O11 4 0.0714 0.7500 0.8954 1
O O12 4 0.1287 0.7500 0.5018 1
O O13 4 0.1440 0.2500 0.5378 1
O O14 4 0.1827 0.7500 0.2584 1
] | 5.519 | 0.027 | 0.698 | 0.0335 |
MP | Ca3P2 | data_[Ca3P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3100]
_cell_length_b [5.3100]
_cell_length_c [5.3100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3P2]
_chemical_formula_sum '[Ca3 P2]'
_cell_volume [149.7213]
_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 3 0.0000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.0000 1
P P2 1 0.5000 0.5000 0.5000 1
] | 0.355 | 0.146 | 0.1628 | 0.1236 |
MP | CdBiIO2 | data_[Cd2Bi2I2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0244]
_cell_length_b [4.0244]
_cell_length_c [13.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CdBiIO2]
_chemical_formula_sum '[Cd2 Bi2 I2 O4]'
_cell_volume [213.9661]
_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
[
Cd Cd0 2 0.0000 0.0000 0.8367 1
Bi Bi1 2 0.0000 0.0000 0.1713 1
I I2 2 0.0000 0.0000 0.4892 1
O O3 4 0.0000 0.5000 0.2514 1
] | 1.256 | 0.032 | 0.3579 | 0.0383 |
MP | Sc2HgOs | data_[Sc4Hg2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8138]
_cell_length_b [13.8988]
_cell_length_c [16.6907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2HgOs]
_chemical_formula_sum '[Sc4 Hg2 Os2]'
_cell_volume [2508.5911]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2076 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Os Os2 2 0.0000 0.0000 0.0000 1
] | 0.051 | 2.57 | 0.0383 | 0.7384 |
MP | Li6Mn2C4SO16 | data_[Li48Mn16C32S8O128]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.4641]
_cell_length_b [13.4641]
_cell_length_c [13.4641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Li6Mn2C4SO16]
_chemical_formula_sum '[Li48 Mn16 C32 S8 O128]'
_cell_volume [2440.7727]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 48 0.0000 0.0000 0.2168 1
Mn Mn1 16 0.1250 0.1250 0.6250 1
C C2 32 0.1013 0.3987 0.1013 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0314 0.1046 0.3320 1
O O5 32 0.0642 0.0642 0.0642 1
] | 4.075 | 0.051 | 0.6223 | 0.0552 |
MP | Li3BiB4O9 | data_[Li6Bi2B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7158]
_cell_length_b [8.6791]
_cell_length_c [7.4708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3BiB4O9]
_chemical_formula_sum '[Li6 Bi2 B8 O18]'
_cell_volume [354.1883]
_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 0.2105 0.5312 0.2525 1
Li Li1 2 0.4379 0.2500 0.4860 1
Bi Bi2 2 0.3493 0.2500 0.9347 1
B B3 4 0.2809 0.5515 0.6900 1
B B4 2 0.0243 0.2500 0.2721 1
B B5 2 0.0960 0.7500 0.4423 1
O O6 4 0.1320 0.6068 0.7937 1
O O7 4 0.2642 0.6120 0.5138 1
O O8 4 0.4535 0.0589 0.7643 1
O O9 2 0.0329 0.7500 0.2375 1
O O10 2 0.1031 0.2500 0.4795 1
O O11 2 0.2369 0.2500 0.2094 1
] | 3.962 | 0.061 | 0.6154 | 0.0635 |
MP | HS3N | data_[H16S48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5372]
_cell_length_b [13.1390]
_cell_length_c [14.6222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HS3N]
_chemical_formula_sum '[H16 S48 N16]'
_cell_volume [1640.1818]
_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
[
H H0 8 0.1299 0.0626 0.3303 1
H H1 8 0.2072 0.7305 0.4929 1
S S2 8 0.0396 0.7242 0.7708 1
S S3 8 0.0682 0.1280 0.4753 1
S S4 8 0.0913 0.1500 0.0093 1
S S5 8 0.0956 0.0662 0.8894 1
S S6 8 0.0991 0.6006 0.6894 1
S S7 8 0.1042 0.6454 0.2026 1
N N8 8 0.0447 0.1037 0.3630 1
N N9 8 0.1727 0.2348 0.4919 1
] | 2.953 | 0.176 | 0.5445 | 0.142 |
MP | Cs3Ti2Cl9 | data_[Cs6Ti4Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.5251]
_cell_length_b [7.5251]
_cell_length_c [18.1219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Ti2Cl9]
_chemical_formula_sum '[Cs6 Ti4 Cl18]'
_cell_volume [888.7087]
_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 0.3333 0.6667 0.4241 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Ti Ti2 4 0.3333 0.6667 0.6657 1
Cl Cl3 12 0.1809 0.3618 0.5949 1
Cl Cl4 6 0.0260 0.5130 0.7500 1
] | 0.218 | 0.0 | 0.1152 | 0.0 |
MP | KSnBr3 | data_[K4Sn4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6512]
_cell_length_b [4.5193]
_cell_length_c [16.2805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSnBr3]
_chemical_formula_sum '[K4 Sn4 Br12]'
_cell_volume [710.1028]
_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 0.0808 0.7500 0.6725 1
Sn Sn1 4 0.1637 0.2500 0.9382 1
Br Br2 4 0.0249 0.2500 0.1187 1
Br Br3 4 0.1592 0.2500 0.5031 1
Br Br4 4 0.2010 0.7500 0.2865 1
] | 2.268 | 0.012 | 0.4833 | 0.0176 |
MP | K2MgH4 | data_[K4Mg2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0391]
_cell_length_b [4.0391]
_cell_length_c [13.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2MgH4]
_chemical_formula_sum '[K4 Mg2 H8]'
_cell_volume [223.2645]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3563 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0000 0.0000 0.1470 1
H H3 4 0.0000 0.5000 0.0000 1
] | 3.438 | 0.0 | 0.5809 | 0.0 |
MP | Ba3MoO6 | data_[Ba12Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9779]
_cell_length_b [8.9779]
_cell_length_c [8.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba3MoO6]
_chemical_formula_sum '[Ba12 Mo4 O24]'
_cell_volume [723.6309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ba Ba1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2173 1
] | 2.226 | 0.049 | 0.4791 | 0.0535 |
MP | CaLaI5 | data_[Ca4La4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4755]
_cell_length_b [14.9101]
_cell_length_c [18.3099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaLaI5]
_chemical_formula_sum '[Ca4 La4 I20]'
_cell_volume [1221.8140]
_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 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.4852 0.7500 1
I I2 8 0.0000 0.1009 0.6501 1
I I3 8 0.0000 0.3864 0.5746 1
I I4 4 0.0000 0.1644 0.2500 1
] | 2.188 | 0.025 | 0.4752 | 0.0315 |
MP | Na4Si2PbSe6 | data_[Na8Si4Pb2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.1447]
_cell_length_b [12.3469]
_cell_length_c [8.0346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4Si2PbSe6]
_chemical_formula_sum '[Na8 Si4 Pb2 Se12]'
_cell_volume [676.6080]
_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 0.1751 0.0000 1
Na Na1 2 0.0000 0.4999 0.0000 1
Na Na2 2 0.0000 0.6649 0.5000 1
Na Na3 2 0.0000 0.8251 0.0000 1
Si Si4 4 0.0499 0.0000 0.6534 1
Pb Pb5 2 0.0000 0.3353 0.5000 1
Se Se6 4 0.2248 0.0002 0.2537 1
Se Se7 4 0.2350 0.8462 0.7463 1
Se Se8 4 0.2355 0.1536 0.7466 1
] | 2.09 | 0.0 | 0.4649 | 0.0 |
MP | PHOF2 | data_[P8H8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0066]
_cell_length_b [6.4945]
_cell_length_c [14.8673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PHOF2]
_chemical_formula_sum '[P8 H8 O8 F16]'
_cell_volume [579.9696]
_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
[
P P0 8 0.0474 0.1890 0.3552 1
H H1 8 0.0847 0.6491 0.6761 1
O O2 8 0.2080 0.0918 0.2939 1
F F3 8 0.1217 0.5343 0.1008 1
F F4 8 0.1544 0.2245 0.9437 1
] | 7.051 | 0.0 | 0.7601 | 0.0 |
MP | TaInO4 | data_[Ta2In2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8889]
_cell_length_b [5.8819]
_cell_length_c [5.2277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TaInO4]
_chemical_formula_sum '[Ta2 In2 O8]'
_cell_volume [150.2889]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.1710 0.2500 1
In In1 2 0.5000 0.3244 0.7500 1
O O2 4 0.2131 0.1036 0.9361 1
O O3 4 0.2593 0.3777 0.3998 1
] | 3.573 | 0.0 | 0.5902 | 0.0 |
MP | Ca2BN2F | data_[Ca8B4N8F4]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2414]
_cell_length_b [3.6784]
_cell_length_c [10.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2BN2F]
_chemical_formula_sum '[Ca8 B4 N8 F4]'
_cell_volume [340.9576]
_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 0.0271 0.2500 0.1563 1
Ca Ca1 4 0.1765 0.2500 0.5256 1
B B2 4 0.2353 0.2500 0.8235 1
N N3 4 0.1535 0.2500 0.9356 1
N N4 4 0.1792 0.7500 0.2167 1
F F5 4 0.0407 0.7500 0.6055 1
] | 2.926 | 0.0 | 0.5423 | 0.0 |
MP | Li4Fe2O5 | data_[Li16Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7636]
_cell_length_b [5.5910]
_cell_length_c [12.0972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Fe2O5]
_chemical_formula_sum '[Li16 Fe8 O20]'
_cell_volume [475.4744]
_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 0.1427 0.5673 0.1150 1
Li Li1 4 0.1699 0.0632 0.0129 1
Li Li2 4 0.3006 0.5492 0.9799 1
Li Li3 4 0.4236 0.1068 0.8973 1
Fe Fe4 4 0.0043 0.2170 0.2054 1
Fe Fe5 4 0.4404 0.6286 0.8011 1
O O6 4 0.0269 0.7479 0.9586 1
O O7 4 0.1738 0.0196 0.7855 1
O O8 4 0.2016 0.5331 0.7993 1
O O9 4 0.4187 0.2200 0.0499 1
O O10 4 0.4197 0.6789 0.1624 1
] | 1.416 | 0.074 | 0.3819 | 0.0737 |
MP | HfP2(H3O5)2 | data_[Hf2P4H12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4137]
_cell_length_b [6.6364]
_cell_length_c [12.5312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HfP2(H3O5)2]
_chemical_formula_sum '[Hf2 P4 H12 O20]'
_cell_volume [444.7601]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.2006 0.2498 0.8748 1
P P1 2 0.2401 0.7493 0.9417 1
P P2 2 0.3474 0.8281 0.3016 1
H H3 2 0.0088 0.3889 0.4752 1
H H4 2 0.0478 0.3287 0.5986 1
H H5 2 0.1329 0.6531 0.6156 1
H H6 2 0.1668 0.8134 0.7109 1
H H7 2 0.4038 0.2868 0.5505 1
H H8 2 0.4889 0.1443 0.3269 1
O O9 2 0.0604 0.7513 0.0261 1
O O10 2 0.0792 0.7558 0.2661 1
O O11 2 0.1257 0.4025 0.5443 1
O O12 2 0.1948 0.9359 0.8670 1
O O13 2 0.1959 0.5598 0.8709 1
O O14 2 0.2089 0.7843 0.6389 1
O O15 2 0.3306 0.0659 0.3072 1
O O16 2 0.4226 0.7395 0.4188 1
O O17 2 0.4625 0.2617 0.7692 1
O O18 2 0.4875 0.2510 0.9995 1
] | 5.237 | 0.025 | 0.6848 | 0.0315 |
MP | Li5Fe3(NiO5)2 | data_[Li5Fe3Ni2O10]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0948]
_cell_length_b [5.1687]
_cell_length_c [7.7372]
_cell_angle_alpha [71.0580]
_cell_angle_beta [71.8814]
_cell_angle_gamma [81.4965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Fe3(NiO5)2]
_chemical_formula_sum '[Li5 Fe3 Ni2 O10]'
_cell_volume [182.9075]
_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 0.4856 0.7790 0.4131 1
Li Li1 2 0.4869 0.3856 0.2250 1
Li Li2 1 0.0000 0.5000 0.5000 1
Fe Fe3 2 0.0066 0.3132 0.8826 1
Fe Fe4 1 0.5000 0.0000 0.0000 1
Ni Ni5 2 0.0085 0.9007 0.6923 1
O O6 2 0.2207 0.1260 0.4589 1
O O7 2 0.2257 0.3256 0.0662 1
O O8 2 0.2383 0.9513 0.8571 1
O O9 2 0.2413 0.5439 0.6611 1
O O10 2 0.2606 0.7570 0.2313 1
] | 0.211 | 0.045 | 0.1125 | 0.0501 |
MP | Hf2ZnMo | data_[Hf4Zn2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4702]
_cell_length_b [11.6241]
_cell_length_c [15.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2ZnMo]
_chemical_formula_sum '[Hf4 Zn2 Mo2]'
_cell_volume [1911.9517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2193 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.5000 1
] | 0.385 | 3.593 | 0.1721 | 0.8532 |
MP | BaMgO2 | data_[Ba3Mg3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.9754]
_cell_length_b [5.9754]
_cell_length_c [6.8385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaMgO2]
_chemical_formula_sum '[Ba3 Mg3 O6]'
_cell_volume [211.4619]
_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 0.6536 0.1667 1
Mg Mg1 3 0.0000 0.5748 0.6667 1
O O2 6 0.1310 0.4286 0.8735 1
] | 3.16 | 0.038 | 0.5606 | 0.0438 |
MP | Tb5RhBr9 | data_[Tb80Rh16Br144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.9980]
_cell_length_b [12.9980]
_cell_length_c [46.3552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Tb5RhBr9]
_chemical_formula_sum '[Tb80 Rh16 Br144]'
_cell_volume [7831.6112]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.0458 0.3577 0.6635 1
Tb Tb1 16 0.0466 0.3245 0.5305 1
Tb Tb2 16 0.0485 0.3481 0.1585 1
Tb Tb3 16 0.0493 0.8416 0.4671 1
Tb Tb4 16 0.2261 0.2621 0.7212 1
Rh Rh5 16 0.0418 0.3664 0.7223 1
Br Br6 16 0.0457 0.3620 0.3440 1
Br Br7 16 0.0481 0.3478 0.8498 1
Br Br8 16 0.0535 0.8375 0.6558 1
Br Br9 16 0.0542 0.8627 0.2824 1
Br Br10 16 0.0547 0.3400 0.0968 1
Br Br11 16 0.0607 0.3649 0.4685 1
Br Br12 16 0.0698 0.3466 0.2175 1
Br Br13 16 0.2367 0.2626 0.2828 1
Br Br14 16 0.2469 0.7502 0.8420 1
] | 0.452 | 0.0 | 0.1918 | 0.0 |
MP | Ba2LiAl(CN2)4 | data_[Ba8Li4Al4C16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9711]
_cell_length_b [11.9349]
_cell_length_c [12.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba2LiAl(CN2)4]
_chemical_formula_sum '[Ba8 Li4 Al4 C16 N32]'
_cell_volume [1006.8335]
_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 0.2060 0.3779 0.9135 1
Ba Ba1 4 0.2145 0.8788 0.0932 1
Li Li2 4 0.0327 0.6248 0.6699 1
Al Al3 4 0.0270 0.1216 0.3324 1
C C4 4 0.1594 0.9181 0.3766 1
C C5 4 0.1596 0.4232 0.6114 1
C C6 4 0.2185 0.1716 0.1426 1
C C7 4 0.2364 0.6816 0.8642 1
N N8 4 0.0583 0.4874 0.5595 1
N N9 4 0.0736 0.9982 0.4228 1
N N10 4 0.1073 0.1013 0.1868 1
N N11 4 0.1231 0.6086 0.8379 1
N N12 4 0.1442 0.2459 0.3948 1
N N13 4 0.1723 0.7627 0.5985 1
N N14 4 0.2366 0.6426 0.1661 1
N N15 4 0.2414 0.8415 0.3308 1
] | 4.128 | 0.0 | 0.6255 | 0.0 |
MP | CuTeSCl | data_[Cu4Te4S4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8493]
_cell_length_b [4.9259]
_cell_length_c [12.0036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTeSCl]
_chemical_formula_sum '[Cu4 Te4 S4 Cl4]'
_cell_volume [416.2618]
_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
[
Cu Cu0 4 0.1858 0.6311 0.7522 1
Te Te1 4 0.2864 0.5075 0.1432 1
S S2 4 0.4149 0.1837 0.3311 1
Cl Cl3 4 0.0747 0.6522 0.3777 1
] | 1.22 | 0.08 | 0.3523 | 0.0783 |
MP | Zr3GeO8 | data_[Zr6Ge2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.0727]
_cell_length_b [5.0727]
_cell_length_c [10.6306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zr3GeO8]
_chemical_formula_sum '[Zr6 Ge2 O16]'
_cell_volume [273.5518]
_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
[
Zr Zr0 4 0.0000 0.5000 0.2500 1
Zr Zr1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1958 0.1958 0.6599 1
O O4 8 0.2136 0.2136 0.9114 1
] | 3.902 | 0.014 | 0.6117 | 0.0199 |
MP | Sr16V12O39 | data_[Sr16V12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8598]
_cell_length_b [8.7828]
_cell_length_c [14.4209]
_cell_angle_alpha [79.4660]
_cell_angle_beta [82.1332]
_cell_angle_gamma [63.4804]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr16V12O39]
_chemical_formula_sum '[Sr16 V12 O39]'
_cell_volume [874.0100]
_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 0.0788 0.1504 0.4054 1
Sr Sr1 1 0.1137 0.2230 0.1339 1
Sr Sr2 1 0.1446 0.2905 0.8634 1
Sr Sr3 1 0.1751 0.3554 0.5954 1
Sr Sr4 1 0.3303 0.6472 0.4046 1
Sr Sr5 1 0.3703 0.7100 0.1338 1
Sr Sr6 1 0.4014 0.7781 0.8630 1
Sr Sr7 1 0.4288 0.8485 0.5946 1
Sr Sr8 1 0.5677 0.1512 0.4055 1
Sr Sr9 1 0.5959 0.2234 0.1339 1
Sr Sr10 1 0.6330 0.2900 0.8633 1
Sr Sr11 1 0.6733 0.3525 0.5954 1
Sr Sr12 1 0.8206 0.6462 0.4044 1
Sr Sr13 1 0.8531 0.7096 0.1341 1
Sr Sr14 1 0.8889 0.7781 0.8636 1
Sr Sr15 1 0.9247 0.8474 0.5983 1
V V16 1 0.0017 0.0031 0.9874 1
V V17 1 0.0356 0.0708 0.7176 1
V V18 1 0.2142 0.4314 0.2794 1
V V19 1 0.2500 0.4997 0.0007 1
V V20 1 0.2840 0.5739 0.7179 1
V V21 1 0.4652 0.9308 0.2769 1
V V22 1 0.4999 0.0001 0.0001 1
V V23 1 0.5342 0.0701 0.7204 1
V V24 1 0.7156 0.4285 0.2792 1
V V25 1 0.7497 0.5002 0.0006 1
V V26 1 0.7866 0.5664 0.7180 1
V V27 1 0.9635 0.9268 0.2926 1
O O28 1 0.0179 0.0348 0.8591 1
O O29 1 0.0346 0.5688 0.7243 1
O O30 1 0.0529 0.1065 0.5788 1
O O31 1 0.0911 0.6827 0.2722 1
O O32 1 0.1153 0.7626 0.0143 1
O O33 1 0.1652 0.8091 0.7215 1
O O34 1 0.1978 0.3965 0.4182 1
O O35 1 0.1982 0.9332 0.2669 1
O O36 1 0.2329 0.4652 0.1366 1
O O37 1 0.2449 0.9987 0.0057 1
O O38 1 0.2614 0.5434 0.8688 1
O O39 1 0.2937 0.0694 0.7237 1
O O40 1 0.3054 0.6013 0.5784 1
O O41 1 0.3399 0.1825 0.2758 1
O O42 1 0.3734 0.2533 0.9980 1
O O43 1 0.4056 0.3260 0.7262 1
O O44 1 0.4477 0.8951 0.4189 1
O O45 1 0.4645 0.4318 0.2765 1
O O46 1 0.4834 0.9666 0.1335 1
O O47 1 0.4999 0.4995 0.0021 1
O O48 1 0.5168 0.0335 0.8661 1
O O49 1 0.5345 0.5689 0.7243 1
O O50 1 0.5514 0.1056 0.5808 1
O O51 1 0.5912 0.6786 0.2758 1
O O52 1 0.6272 0.7479 0.9980 1
O O53 1 0.6628 0.8112 0.7259 1
O O54 1 0.6980 0.3939 0.4180 1
O O55 1 0.7330 0.4666 0.1369 1
O O56 1 0.7352 0.9331 0.2672 1
O O57 1 0.7536 0.9988 0.0054 1
O O58 1 0.7703 0.5230 0.8684 1
O O59 1 0.7753 0.0691 0.7235 1
O O60 1 0.8011 0.6076 0.5783 1
O O61 1 0.8418 0.1820 0.2719 1
O O62 1 0.8813 0.2307 0.0138 1
O O63 1 0.9049 0.3299 0.7218 1
O O64 1 0.9468 0.8945 0.4236 1
O O65 1 0.9669 0.4298 0.2766 1
O O66 1 0.9992 0.4993 0.0033 1
] | 0.696 | 0.0 | 0.2534 | 0.0 |
MP | Ca2SiO4 | data_[Ca8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5757]
_cell_length_b [6.8156]
_cell_length_c [10.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2SiO4]
_chemical_formula_sum '[Ca8 Si4 O16]'
_cell_volume [355.3165]
_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 0.2045 0.1589 0.9310 1
Ca Ca1 4 0.4812 0.5033 0.2025 1
Si Si2 4 0.1503 0.7190 0.9185 1
O O3 4 0.1717 0.2487 0.6956 1
O O4 4 0.2212 0.6693 0.5723 1
O O5 4 0.2251 0.0126 0.4441 1
O O6 4 0.3508 0.6679 0.3638 1
] | 4.678 | 0.035 | 0.6565 | 0.0411 |
MP | LiVPO5 | data_[Li2V2P2O10]
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
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 [5.4915]
_cell_length_b [6.0090]
_cell_length_c [7.2763]
_cell_angle_alpha [112.6581]
_cell_angle_beta [109.6792]
_cell_angle_gamma [90.3787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li2 V2 P2 O10]'
_cell_volume [206.0463]
_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 0.1850 0.3924 0.6049 1
V V1 2 0.3282 0.8857 0.2846 1
P P2 2 0.2053 0.3282 0.1588 1
O O3 2 0.0255 0.2420 0.9208 1
O O4 2 0.0607 0.3979 0.3129 1
O O5 2 0.2831 0.0241 0.5230 1
O O6 2 0.3767 0.1278 0.1851 1
O O7 2 0.4116 0.5535 0.2156 1
] | 1.38 | 0.061 | 0.3766 | 0.0635 |
MP | Na3OsN2 | data_[Na12Os4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7335]
_cell_length_b [8.7716]
_cell_length_c [9.0922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3OsN2]
_chemical_formula_sum '[Na12 Os4 N8]'
_cell_volume [419.0891]
_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 0.2362 0.0368 0.9738 1
Na Na1 4 0.2610 0.7464 0.2373 1
Na Na2 4 0.2936 0.0940 0.3385 1
Os Os3 4 0.1376 0.1099 0.6150 1
N N4 4 0.0136 0.7091 0.4293 1
N N5 4 0.4230 0.0343 0.7658 1
] | 0.678 | 0.0 | 0.2493 | 0.0 |
MP | BaHf(PO4)2 | data_[Ba2Hf2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6865]
_cell_length_b [5.3466]
_cell_length_c [7.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHf(PO4)2]
_chemical_formula_sum '[Ba2 Hf2 P4 O16]'
_cell_volume [368.7854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Hf Hf1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1377 0.5000 0.7797 1
O O3 8 0.0383 0.2633 0.8133 1
O O4 4 0.1821 0.5000 0.5974 1
O O5 4 0.2234 0.0000 0.0895 1
] | 4.927 | 0.0 | 0.6695 | 0.0 |
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