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 | MoW(SeS)2 | data_[Mo1W1Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2534]
_cell_length_b [3.2534]
_cell_length_c [22.9990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW(SeS)2]
_chemical_formula_sum '[Mo1 W1 Se2 S2]'
_cell_volume [210.8232]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1504 1
W W1 1 0.3333 0.6667 0.4514 1
Se Se2 1 0.3333 0.6667 0.0766 1
Se Se3 1 0.3333 0.6667 0.2243 1
S S4 1 0.0000 0.0000 0.3840 1
S S5 1 0.0000 0.0000 0.5188 1
] | 1.013 | 0.059 | 0.3172 | 0.0618 |
MP | NaV2O5 | data_[Na2V4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.6516]
_cell_length_b [5.1011]
_cell_length_c [11.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaV2O5]
_chemical_formula_sum '[Na2 V4 O10]'
_cell_volume [213.5977]
_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 0.1343 0.5115 1
V V1 2 0.0000 0.3902 0.1511 1
V V2 2 0.0000 0.4034 0.8490 1
O O3 2 0.0000 0.0689 0.1290 1
O O4 2 0.0000 0.0851 0.8672 1
O O5 2 0.0000 0.4798 0.6783 1
O O6 2 0.0000 0.4913 0.3208 1
O O7 2 0.0000 0.5349 0.9928 1
] | 1.336 | 0.028 | 0.3701 | 0.0345 |
MP | Li3Cr2(PO4)3 | data_[Li24Cr16P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9177]
_cell_length_b [8.8390]
_cell_length_c [16.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li24 Cr16 P24 O96]'
_cell_volume [2019.6734]
_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 0.1373 0.8300 0.0565 1
Li Li1 8 0.2097 0.3874 0.8489 1
Li Li2 4 0.0000 0.0990 0.7500 1
Li Li3 4 0.0000 0.5000 0.0000 1
Cr Cr4 8 0.0923 0.2373 0.1646 1
Cr Cr5 8 0.2437 0.4963 0.5309 1
P P6 8 0.0943 0.2181 0.9703 1
P P7 8 0.1153 0.2809 0.3730 1
P P8 8 0.2359 0.4814 0.6904 1
O O9 8 0.0264 0.3493 0.3736 1
O O10 8 0.0316 0.1709 0.8705 1
O O11 8 0.0410 0.1899 0.0294 1
O O12 8 0.0970 0.2024 0.2824 1
O O13 8 0.1183 0.3909 0.9838 1
O O14 8 0.1519 0.1523 0.4469 1
O O15 8 0.1542 0.5664 0.6964 1
O O16 8 0.1895 0.4108 0.3988 1
O O17 8 0.1923 0.3667 0.6069 1
O O18 8 0.1928 0.1323 0.0197 1
O O19 8 0.2030 0.9132 0.3367 1
O O20 8 0.2082 0.0967 0.2121 1
] | 2.256 | 0.093 | 0.4821 | 0.0879 |
MP | Lu6H40N8O49 | data_[Lu6H40N8O49]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [P-1]
_cell_length_a [10.0413]
_cell_length_b [10.1607]
_cell_length_c [11.2593]
_cell_angle_alpha [95.6631]
_cell_angle_beta [108.4718]
_cell_angle_gamma [111.0939]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu6H40N8O49]
_chemical_formula_sum '[Lu6 H40 N8 O49]'
_cell_volume [986.7465]
_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
[
Lu Lu0 2 0.2659 0.5232 0.3862 1
Lu Lu1 2 0.3507 0.2445 0.4783 1
Lu Lu2 2 0.4810 0.5650 0.7056 1
H H3 2 0.0054 0.7567 0.6986 1
H H4 2 0.0101 0.9320 0.5870 1
H H5 2 0.0297 0.8021 0.9822 1
H H6 2 0.0353 0.4589 0.1355 1
H H7 2 0.0365 0.9317 0.9200 1
H H8 2 0.0494 0.0181 0.3125 1
H H9 2 0.0846 0.6447 0.7011 1
H H10 2 0.1559 0.3535 0.5544 1
H H11 2 0.1670 0.6029 0.1311 1
H H12 2 0.1930 0.2605 0.2127 1
H H13 2 0.2535 0.4248 0.0849 1
H H14 2 0.2545 0.1487 0.8479 1
H H15 2 0.2696 0.9441 0.3160 1
H H16 2 0.2706 0.0110 0.8865 1
H H17 2 0.3225 0.0684 0.2417 1
H H18 2 0.3557 0.1664 0.0669 1
H H19 2 0.3599 0.4232 0.0076 1
H H20 2 0.4075 0.7867 0.5930 1
H H21 2 0.4455 0.6770 0.2466 1
H H22 2 0.4846 0.8354 0.8596 1
N N23 2 0.1141 0.7225 0.4000 1
N N24 2 0.2440 0.5022 0.8140 1
N N25 2 0.3220 0.7848 0.0408 1
N N26 2 0.3239 0.0270 0.6274 1
O O27 2 0.0078 0.3432 0.2975 1
O O28 2 0.0350 0.7929 0.4038 1
O O29 2 0.0369 0.1570 0.0700 1
O O30 2 0.0623 0.1043 0.3704 1
O O31 2 0.0933 0.6086 0.4437 1
O O32 2 0.1434 0.4703 0.8603 1
O O33 2 0.1468 0.5090 0.1591 1
O O34 2 0.2019 0.7520 0.0700 1
O O35 2 0.2179 0.7598 0.3521 1
O O36 2 0.2314 0.0836 0.9039 1
O O37 2 0.2444 0.1032 0.6222 1
O O38 2 0.2545 0.3955 0.5437 1
O O39 2 0.2553 0.5900 0.7401 1
O O40 2 0.2726 0.0399 0.3036 1
O O41 2 0.2810 0.3223 0.2951 1
O O42 2 0.3097 0.9282 0.6859 1
O O43 2 0.3342 0.8547 0.9556 1
O O44 2 0.3442 0.4067 0.0875 1
O O45 2 0.3450 0.4477 0.8382 1
O O46 2 0.4162 0.0572 0.5683 1
O O47 2 0.4264 0.7453 0.0976 1
O O48 2 0.4317 0.7064 0.5666 1
O O49 2 0.4346 0.1881 0.1557 1
O O50 2 0.4637 0.6329 0.3210 1
O O51 1 0.5000 0.5000 0.5000 1
] | 2.982 | 0.0 | 0.5468 | 0.0 |
MP | V2NiO6 | data_[V2Ni1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9865]
_cell_length_b [5.1015]
_cell_length_c [5.2971]
_cell_angle_alpha [62.8571]
_cell_angle_beta [88.3873]
_cell_angle_gamma [60.8111]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2NiO6]
_chemical_formula_sum '[V2 Ni1 O6]'
_cell_volume [101.3559]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.4629 0.0464 0.4560 1
V V1 1 0.9812 0.0405 0.9657 1
Ni Ni2 1 0.6991 0.5985 0.0999 1
O O3 1 0.1328 0.4594 0.2904 1
O O4 1 0.2854 0.8632 0.7986 1
O O5 1 0.3855 0.8614 0.2812 1
O O6 1 0.6785 0.0477 0.7994 1
O O7 1 0.7515 0.1185 0.2763 1
O O8 1 0.8730 0.4636 0.7842 1
] | 1.757 | 0.103 | 0.4269 | 0.095 |
MP | CsS3 | data_[Cs4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8394]
_cell_length_b [9.5003]
_cell_length_c [11.8243]
_cell_angle_alpha [85.7281]
_cell_angle_beta [85.0908]
_cell_angle_gamma [89.5017]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsS3]
_chemical_formula_sum '[Cs4 S12]'
_cell_volume [540.1348]
_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 2 0.0492 0.3238 0.9038 1
Cs Cs1 2 0.1061 0.6895 0.6141 1
S S2 2 0.2079 0.0165 0.2116 1
S S3 2 0.3654 0.9645 0.3698 1
S S4 2 0.3665 0.2081 0.6380 1
S S5 2 0.4284 0.6143 0.3297 1
S S6 2 0.4705 0.3450 0.1458 1
S S7 2 0.4836 0.1388 0.1041 1
] | 1.657 | 0.0 | 0.4144 | 0.0 |
MP | LiVF5 | data_[Li8V8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4912]
_cell_length_b [7.4626]
_cell_length_c [14.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li8 V8 F40]'
_cell_volume [715.2893]
_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 4 0.1706 0.5545 0.0670 1
Li Li1 4 0.4979 0.2309 0.0992 1
V V2 4 0.0056 0.1265 0.1554 1
V V3 4 0.3208 0.1916 0.3720 1
F F4 4 0.1037 0.1271 0.8554 1
F F5 4 0.1349 0.1515 0.6520 1
F F6 4 0.1384 0.0804 0.4498 1
F F7 4 0.1844 0.0581 0.2711 1
F F8 4 0.1850 0.6677 0.2659 1
F F9 4 0.1857 0.6965 0.4383 1
F F10 4 0.2207 0.0370 0.0990 1
F F11 4 0.4400 0.1920 0.9723 1
F F12 4 0.4660 0.1991 0.7922 1
F F13 4 0.4834 0.5026 0.1034 1
] | 1.954 | 0.05 | 0.45 | 0.0544 |
MP | LiTi2(PO4)3 | data_[Li2Ti4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4456]
_cell_length_b [8.4548]
_cell_length_c [8.9354]
_cell_angle_alpha [117.9585]
_cell_angle_beta [90.1784]
_cell_angle_gamma [119.6279]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li2 Ti4 P6 O24]'
_cell_volume [466.4034]
_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 0.0762 0.3902 0.1413 1
Ti Ti1 2 0.1487 0.2844 0.4324 1
Ti Ti2 2 0.3631 0.7157 0.0635 1
P P3 2 0.0311 0.7806 0.2437 1
P P4 2 0.2463 0.7763 0.7484 1
P P5 2 0.4660 0.5022 0.2522 1
O O6 2 0.0197 0.2239 0.5922 1
O O7 2 0.0899 0.8104 0.7149 1
O O8 2 0.1052 0.0047 0.2775 1
O O9 2 0.1456 0.3879 0.9249 1
O O10 2 0.1863 0.7302 0.2122 1
O O11 2 0.2114 0.7283 0.8986 1
O O12 2 0.2256 0.5868 0.5789 1
O O13 2 0.2627 0.3706 0.2611 1
O O14 2 0.3842 0.3666 0.5679 1
O O15 2 0.4480 0.9827 0.8107 1
O O16 2 0.4719 0.6588 0.2041 1
O O17 2 0.4956 0.6551 0.8945 1
] | 2.668 | 0.006 | 0.5206 | 0.0101 |
MP | Lu(PO3)3 | data_[Lu4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9817]
_cell_length_b [9.7099]
_cell_length_c [10.9143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Lu(PO3)3]
_chemical_formula_sum '[Lu4 P12 O36]'
_cell_volume [739.5492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.1899 0.2500 0.0190 1
Lu Lu1 2 0.3270 0.2500 0.5373 1
P P2 4 0.1748 0.0360 0.2842 1
P P3 4 0.2343 0.0122 0.7678 1
P P4 2 0.1854 0.7500 0.3749 1
P P5 2 0.3221 0.7500 0.8981 1
O O6 4 0.0514 0.5516 0.6938 1
O O7 4 0.1730 0.0874 0.8803 1
O O8 4 0.2055 0.6272 0.2767 1
O O9 4 0.2206 0.0924 0.1610 1
O O10 4 0.2737 0.0943 0.3964 1
O O11 4 0.3506 0.6241 0.8038 1
O O12 4 0.3511 0.0889 0.6774 1
O O13 2 0.0122 0.2500 0.5746 1
O O14 2 0.1231 0.7500 0.9465 1
O O15 2 0.3561 0.7500 0.4623 1
O O16 2 0.4925 0.7500 0.9850 1
] | 5.917 | 0.008 | 0.7155 | 0.0128 |
MP | Na3Sb5O14 | data_[Na12Sb20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.2171]
_cell_length_b [24.4159]
_cell_length_c [7.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Na3Sb5O14]
_chemical_formula_sum '[Na12 Sb20 O56]'
_cell_volume [1305.9376]
_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 0.0747 0.3736 0.5000 1
Na Na1 4 0.1923 0.3068 0.0000 1
Na Na2 4 0.1947 0.0293 0.5000 1
Sb Sb3 8 0.1069 0.1460 0.2640 1
Sb Sb4 4 0.0780 0.5582 0.0000 1
Sb Sb5 4 0.0914 0.9385 0.0000 1
Sb Sb6 4 0.1914 0.7584 0.5000 1
O O7 8 0.0385 0.9279 0.2586 1
O O8 8 0.1369 0.8185 0.3167 1
O O9 8 0.1565 0.6064 0.1972 1
O O10 8 0.2415 0.2155 0.2704 1
O O11 4 0.0000 0.5000 0.1795 1
O O12 4 0.0198 0.1434 0.0000 1
O O13 4 0.0450 0.2832 0.5000 1
O O14 4 0.1630 0.0181 0.0000 1
O O15 4 0.1662 0.4040 0.0000 1
O O16 4 0.1925 0.1214 0.5000 1
] | 1.415 | 0.079 | 0.3817 | 0.0775 |
MP | K3NaFeCl6 | data_[K6Na2Fe2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8389]
_cell_length_b [13.1025]
_cell_length_c [6.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3NaFeCl6]
_chemical_formula_sum '[K6 Na2 Fe2 Cl12]'
_cell_volume [674.3906]
_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 0.2500 0.2500 0.0000 1
K K1 2 0.0000 0.5000 0.5000 1
Na Na2 2 0.0000 0.0000 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Cl Cl4 8 0.1424 0.1352 0.3066 1
Cl Cl5 4 0.2308 0.5000 0.0293 1
] | 0.25 | 0.052 | 0.1272 | 0.056 |
MP | Ho2Zr2O7 | data_[Ho4Zr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.5153]
_cell_length_b [3.6039]
_cell_length_c [10.6110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ho2Zr2O7]
_chemical_formula_sum '[Ho4 Zr4 O14]'
_cell_volume [287.3959]
_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
[
Ho Ho0 2 0.0000 0.5000 0.5000 1
Ho Ho1 2 0.2500 0.0000 0.2257 1
Zr Zr2 2 0.0000 0.5000 0.0000 1
Zr Zr3 2 0.2500 0.0000 0.7551 1
O O4 4 0.0188 0.0000 0.8805 1
O O5 4 0.0436 0.0000 0.3709 1
O O6 2 0.2500 0.5000 0.1117 1
O O7 2 0.2500 0.5000 0.6195 1
O O8 2 0.2500 0.5000 0.8676 1
] | 3.058 | 0.163 | 0.5528 | 0.1342 |
MP | Lu4(B2O5)3 | data_[Lu16B24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5628]
_cell_length_b [4.3733]
_cell_length_c [18.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu4(B2O5)3]
_chemical_formula_sum '[Lu16 B24 O60]'
_cell_volume [938.8748]
_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 8 0.1340 0.1969 0.5997 1
Lu Lu1 8 0.1373 0.2055 0.8018 1
B B2 8 0.0689 0.2726 0.1941 1
B B3 8 0.0968 0.2942 0.4129 1
B B4 8 0.1687 0.1895 0.9746 1
O O5 8 0.0152 0.1722 0.1211 1
O O6 8 0.0661 0.3993 0.6967 1
O O7 8 0.0837 0.3707 0.9287 1
O O8 8 0.1268 0.1236 0.4807 1
O O9 8 0.1820 0.2534 0.3613 1
O O10 8 0.1839 0.1319 0.2042 1
O O11 8 0.2080 0.2993 0.0499 1
O O12 4 0.0000 0.1298 0.2500 1
] | 5.876 | 0.039 | 0.7138 | 0.0447 |
MP | TaTlO3 | data_[Ta16Tl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1727]
_cell_length_b [7.6219]
_cell_length_c [13.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaTlO3]
_chemical_formula_sum '[Ta16 Tl16 O48]'
_cell_volume [1245.0922]
_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
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.0000 0.2487 0.2500 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
Ta Ta3 4 0.2500 0.2500 0.5000 1
Tl Tl4 8 0.2385 0.4478 0.7612 1
Tl Tl5 4 0.0000 0.2442 0.7500 1
Tl Tl6 4 0.2500 0.2500 0.0000 1
O O7 8 0.0293 0.4332 0.1545 1
O O8 8 0.0298 0.7503 0.4701 1
O O9 8 0.0319 0.0644 0.1558 1
O O10 8 0.1544 0.9334 0.0295 1
O O11 8 0.1555 0.2522 0.3445 1
O O12 8 0.1560 0.4355 0.5318 1
] | 0.98 | 0.0 | 0.3112 | 0.0 |
MP | BaAl4O7 | data_[Ba4Al16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6313]
_cell_length_b [12.9480]
_cell_length_c [9.2815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaAl4O7]
_chemical_formula_sum '[Ba4 Al16 O28]'
_cell_volume [676.7490]
_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 0.1255 0.7500 0.4509 1
Al Al1 8 0.1294 0.6270 0.8160 1
Al Al2 8 0.1785 0.5744 0.1639 1
O O3 8 0.0934 0.1237 0.7739 1
O O4 8 0.1630 0.0643 0.1913 1
O O5 8 0.2410 0.6156 0.9893 1
O O6 4 0.0612 0.7500 0.7486 1
] | 3.689 | 0.001 | 0.598 | 0.0024 |
MP | SmH9C5(NO4)2 | data_[Sm4H36C20N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [C222_1]
_cell_length_a [6.8670]
_cell_length_b [18.7133]
_cell_length_c [8.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [SmH9C5(NO4)2]
_chemical_formula_sum '[Sm4 H36 C20 N8 O32]'
_cell_volume [1125.4988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.3577 0.7500 1
H H1 8 0.1501 0.0081 0.6710 1
H H2 8 0.2056 0.2125 0.9479 1
H H3 8 0.2301 0.9071 0.3954 1
H H4 4 0.0000 0.1540 0.7500 1
H H5 4 0.0000 0.1830 0.2500 1
H H6 4 0.2279 0.5000 0.5000 1
C C7 8 0.2354 0.2575 0.0275 1
C C8 4 0.0000 0.0953 0.7500 1
C C9 4 0.0000 0.1237 0.2500 1
C C10 4 0.0666 0.5000 0.5000 1
N N11 8 0.1341 0.0628 0.6679 1
O O12 8 0.0211 0.4511 0.9280 1
O O13 8 0.1625 0.0920 0.2355 1
O O14 8 0.1760 0.7434 0.3487 1
O O15 8 0.1794 0.3192 0.9877 1
] | 4.631 | 0.11 | 0.654 | 0.0999 |
MP | Na7(WO3)9 | data_[Na7W9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8648]
_cell_length_b [8.8357]
_cell_length_c [9.7019]
_cell_angle_alpha [100.8430]
_cell_angle_beta [90.0364]
_cell_angle_gamma [104.6653]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7(WO3)9]
_chemical_formula_sum '[Na7 W9 O27]'
_cell_volume [558.4203]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1102 0.3309 0.5552 1
Na Na1 1 0.2220 0.6669 0.1096 1
Na Na2 1 0.3341 0.0029 0.6674 1
Na Na3 1 0.4440 0.3309 0.2210 1
Na Na4 1 0.5552 0.6652 0.7789 1
Na Na5 1 0.8886 0.6680 0.4440 1
Na Na6 1 0.9995 0.0023 0.0017 1
W W7 1 0.0535 0.6640 0.7789 1
W W8 1 0.1653 0.0015 0.3346 1
W W9 1 0.2790 0.3355 0.8867 1
W W10 1 0.3895 0.6693 0.4426 1
W W11 1 0.4998 0.0037 0.0009 1
W W12 1 0.6134 0.3321 0.5558 1
W W13 1 0.7228 0.6669 0.1114 1
W W14 1 0.8337 0.0010 0.6673 1
W W15 1 0.9435 0.3306 0.2208 1
O O16 1 0.0053 0.0004 0.5044 1
O O17 1 0.0620 0.1696 0.2774 1
O O18 1 0.0621 0.1679 0.7820 1
O O19 1 0.1099 0.3372 0.0626 1
O O20 1 0.1703 0.5042 0.3388 1
O O21 1 0.1745 0.5039 0.8307 1
O O22 1 0.2232 0.6684 0.6120 1
O O23 1 0.2757 0.8272 0.3928 1
O O24 1 0.2853 0.8348 0.8903 1
O O25 1 0.3348 0.9972 0.1599 1
O O26 1 0.3845 0.1633 0.4417 1
O O27 1 0.3857 0.1605 0.9456 1
O O28 1 0.4401 0.3328 0.7176 1
O O29 1 0.4891 0.4970 0.0024 1
O O30 1 0.4985 0.4981 0.4974 1
O O31 1 0.5488 0.6614 0.2809 1
O O32 1 0.6025 0.8255 0.5578 1
O O33 1 0.6123 0.8284 0.0534 1
O O34 1 0.6611 0.9925 0.8371 1
O O35 1 0.7168 0.1610 0.1085 1
O O36 1 0.7202 0.1643 0.6106 1
O O37 1 0.7815 0.3418 0.3840 1
O O38 1 0.8287 0.5072 0.1679 1
O O39 1 0.8363 0.5026 0.6602 1
O O40 1 0.8954 0.6766 0.9417 1
O O41 1 0.9393 0.8368 0.7218 1
O O42 1 0.9579 0.8342 0.2214 1
] | 1.039 | 0.0 | 0.3219 | 0.0 |
MP | Co(PbN)3 | data_[Co2Pb6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1376]
_cell_length_b [10.1376]
_cell_length_c [3.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Co(PbN)3]
_chemical_formula_sum '[Co2 Pb6 N6]'
_cell_volume [343.4384]
_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
[
Co Co0 2 0.3333 0.6667 0.2500 1
Pb Pb1 6 0.0808 0.4039 0.7500 1
N N2 6 0.1351 0.5592 0.2500 1
] | 0.115 | 0.402 | 0.0716 | 0.2556 |
MP | HfFeCl6 | data_[Hf2Fe2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.3616]
_cell_length_b [6.3616]
_cell_length_c [12.8719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [HfFeCl6]
_chemical_formula_sum '[Hf2 Fe2 Cl12]'
_cell_volume [451.1345]
_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 0.3333 0.6667 0.2500 1
Fe Fe1 2 0.0000 0.0000 0.2500 1
Cl Cl2 12 0.0316 0.3357 0.3601 1
] | 0.849 | 0.014 | 0.286 | 0.0199 |
MP | RbC2S2N(OF)4 | data_[Rb8C16S16N8O32F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5738]
_cell_length_b [18.5759]
_cell_length_c [17.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbC2S2N(OF)4]
_chemical_formula_sum '[Rb8 C16 S16 N8 O32 F32]'
_cell_volume [1828.3497]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.4916 0.1224 0.4661 1
Rb Rb1 4 0.4943 0.2487 0.7383 1
C C2 4 0.0103 0.0603 0.7070 1
C C3 4 0.0257 0.1274 0.9667 1
C C4 4 0.0438 0.1486 0.0526 1
C C5 4 0.0531 0.5039 0.2635 1
S S6 4 0.0023 0.2498 0.5581 1
S S7 4 0.0418 0.2144 0.9115 1
S S8 4 0.0445 0.5899 0.2043 1
S S9 4 0.0466 0.0223 0.6091 1
N N10 4 0.0584 0.0563 0.3735 1
N N11 4 0.0847 0.7347 0.0274 1
O O12 4 0.1088 0.7086 0.6554 1
O O13 4 0.1126 0.5596 0.9427 1
O O14 4 0.1312 0.1384 0.2645 1
O O15 4 0.1929 0.7345 0.8911 1
O O16 4 0.2366 0.2203 0.5781 1
O O17 4 0.2905 0.6156 0.2001 1
O O18 4 0.2955 0.2292 0.9003 1
O O19 4 0.3025 0.0250 0.5943 1
F F20 4 0.1223 0.0059 0.1842 1
F F21 4 0.1314 0.6160 0.4071 1
F F22 4 0.1675 0.1152 0.7208 1
F F23 4 0.1898 0.5960 0.5484 1
F F24 4 0.2035 0.0814 0.9470 1
F F25 4 0.2170 0.5860 0.7866 1
F F26 4 0.2612 0.1302 0.0821 1
F F27 4 0.2694 0.0028 0.7988 1
] | 4.928 | 0.305 | 0.6695 | 0.2112 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.7641]
_cell_length_b [5.7641]
_cell_length_c [8.1246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [269.9381]
_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 0.2757 0.5000 0.7500 1
Fe Fe1 4 0.0000 0.2626 0.5000 1
P P2 4 0.2489 0.2489 0.1250 1
O O3 8 0.0250 0.2473 0.2370 1
O O4 8 0.2487 0.4695 0.0142 1
] | 3.701 | 0.088 | 0.5987 | 0.0842 |
MP | Li2Ni3(P2O7)2 | data_[Li4Ni6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2850]
_cell_length_b [7.8750]
_cell_length_c [9.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Ni3(P2O7)2]
_chemical_formula_sum '[Li4 Ni6 P8 O28]'
_cell_volume [508.6184]
_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 0.2925 0.0837 0.3642 1
Ni Ni1 4 0.1883 0.1256 0.0192 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1165 0.7056 0.3063 1
P P4 4 0.4042 0.0492 0.7832 1
O O5 4 0.0119 0.2052 0.3629 1
O O6 4 0.0337 0.5785 0.3927 1
O O7 4 0.1509 0.6223 0.8820 1
O O8 4 0.2789 0.1103 0.6223 1
O O9 4 0.3227 0.6364 0.3085 1
O O10 4 0.3786 0.1683 0.9029 1
O O11 4 0.3848 0.5061 0.7001 1
] | 4.06 | 0.0 | 0.6214 | 0.0 |
MP | NaHCN2 | data_[Na4H4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [3.5769]
_cell_length_b [10.4907]
_cell_length_c [6.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaHCN2]
_chemical_formula_sum '[Na4 H4 C4 N8]'
_cell_volume [244.4573]
_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 0.2380 0.7500 0.0000 1
H H1 4 0.1607 0.0835 0.7500 1
C C2 4 0.2090 0.0466 0.2500 1
N N3 4 0.1242 0.5718 0.7500 1
N N4 4 0.3038 0.1566 0.2500 1
] | 4.004 | 0.035 | 0.618 | 0.0411 |
MP | RbCeSe2O13 | data_[Rb4Ce4Se8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6790]
_cell_length_b [9.2235]
_cell_length_c [19.8736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCeSe2O13]
_chemical_formula_sum '[Rb4 Ce4 Se8 O52]'
_cell_volume [1222.6150]
_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 0.1883 0.0061 0.3624 1
Ce Ce1 4 0.2571 0.6042 0.6311 1
Se Se2 4 0.1402 0.2234 0.0140 1
Se Se3 4 0.3938 0.2453 0.2242 1
O O4 4 0.0276 0.7188 0.9353 1
O O5 4 0.0325 0.1926 0.9353 1
O O6 4 0.0490 0.0262 0.8338 1
O O7 4 0.0857 0.7320 0.7073 1
O O8 4 0.2002 0.6424 0.1140 1
O O9 4 0.2078 0.1339 0.7215 1
O O10 4 0.2431 0.0666 0.0426 1
O O11 4 0.3040 0.0720 0.2168 1
O O12 4 0.3190 0.1490 0.5038 1
O O13 4 0.4165 0.7491 0.0334 1
O O14 4 0.4294 0.0887 0.9084 1
O O15 4 0.4447 0.7264 0.8336 1
O O16 4 0.4965 0.7491 0.1959 1
] | 0.2 | 0.486 | 0.1082 | 0.2903 |
MP | Na2Sn | data_[Na64Sn32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.6613]
_cell_length_b [12.6613]
_cell_length_c [18.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Na2Sn]
_chemical_formula_sum '[Na64 Sn32]'
_cell_volume [3018.4400]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 32 0.0135 0.3111 0.5056 1
Na Na1 32 0.1029 0.1074 0.9169 1
Sn Sn2 32 0.1492 0.1554 0.0914 1
] | 0.058 | 0.115 | 0.0423 | 0.1033 |
MP | Ca5Gd3Ti5Mn3O24 | data_[Ca5Gd3Ti5Mn3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4152]
_cell_length_b [5.6409]
_cell_length_c [15.2968]
_cell_angle_alpha [90.1226]
_cell_angle_beta [90.0928]
_cell_angle_gamma [90.8543]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca5Gd3Ti5Mn3O24]
_chemical_formula_sum '[Ca5 Gd3 Ti5 Mn3 O24]'
_cell_volume [467.2167]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0134 0.0495 0.6240 1
Ca Ca1 1 0.0137 0.0574 0.1272 1
Ca Ca2 1 0.4943 0.5520 0.6232 1
Ca Ca3 1 0.5099 0.4529 0.8720 1
Ca Ca4 1 0.9928 0.9570 0.8718 1
Gd Gd5 1 0.4866 0.5672 0.1285 1
Gd Gd6 1 0.5131 0.4311 0.3749 1
Gd Gd7 1 0.9803 0.9315 0.3749 1
Ti Ti8 1 0.0067 0.4974 0.5027 1
Ti Ti9 1 0.0181 0.4997 0.7485 1
Ti Ti10 1 0.5036 0.0249 0.0007 1
Ti Ti11 1 0.5166 0.9911 0.7503 1
Ti Ti12 1 0.9896 0.5189 0.9999 1
Mn Mn13 1 0.0016 0.4951 0.2496 1
Mn Mn14 1 0.4955 0.9951 0.5012 1
Mn Mn15 1 0.4973 0.0002 0.2502 1
O O16 1 0.0791 0.5239 0.8754 1
O O17 1 0.0994 0.5261 0.3754 1
O O18 1 0.1929 0.7978 0.5217 1
O O19 1 0.2025 0.7904 0.7288 1
O O20 1 0.2109 0.7820 0.0247 1
O O21 1 0.2141 0.8140 0.2245 1
O O22 1 0.2843 0.2975 0.7294 1
O O23 1 0.2895 0.3153 0.5213 1
O O24 1 0.2965 0.3207 0.2272 1
O O25 1 0.3037 0.2913 0.0244 1
O O26 1 0.3940 0.0250 0.3788 1
O O27 1 0.4163 0.0217 0.8756 1
O O28 1 0.5802 0.9756 0.6253 1
O O29 1 0.5931 0.9707 0.1217 1
O O30 1 0.7041 0.7179 0.7720 1
O O31 1 0.7087 0.7001 0.9797 1
O O32 1 0.7107 0.6794 0.2738 1
O O33 1 0.7138 0.6872 0.4710 1
O O34 1 0.7829 0.2128 0.7719 1
O O35 1 0.7846 0.1820 0.2792 1
O O36 1 0.7942 0.2043 0.9766 1
O O37 1 0.7952 0.1999 0.4738 1
O O38 1 0.9039 0.4698 0.1225 1
O O39 1 0.9123 0.4736 0.6256 1
] | 0.845 | 0.015 | 0.2852 | 0.021 |
MP | Li5AgF8 | data_[Li15Ag3F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9722]
_cell_length_b [5.9722]
_cell_length_c [15.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5AgF8]
_chemical_formula_sum '[Li15 Ag3 F24]'
_cell_volume [467.5757]
_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 9 0.0000 0.5000 0.0000 1
Li Li1 6 0.0000 0.0000 0.1410 1
Ag Ag2 3 -0.0000 -0.0000 0.5000 1
F F3 18 0.0074 0.5037 0.2503 1
F F4 6 0.0000 0.0000 0.2662 1
] | 0.428 | 0.036 | 0.1849 | 0.042 |
MP | Li3NbS4 | data_[Li24Nb8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.3534]
_cell_length_b [10.3534]
_cell_length_c [10.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Li3NbS4]
_chemical_formula_sum '[Li24 Nb8 S32]'
_cell_volume [1109.8154]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.1302 0.1302 0.6311 1
Nb Nb1 8 0.1412 0.1412 0.1412 1
S S2 24 0.1204 0.1204 0.3651 1
S S3 8 0.1140 0.1140 0.8860 1
] | 1.493 | 0.002 | 0.3927 | 0.0042 |
MP | FeP4 | data_[Fe4P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.0094]
_cell_length_b [10.2398]
_cell_length_c [5.5345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [FeP4]
_chemical_formula_sum '[Fe4 P16]'
_cell_volume [283.8952]
_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 4 0.0000 0.1742 0.2500 1
P P1 8 0.1803 0.1830 0.6327 1
P P2 8 0.2119 0.4816 0.6983 1
] | 0.829 | 0.028 | 0.282 | 0.0345 |
MP | Cs7Ni4F15 | data_[Cs14Ni8F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9539]
_cell_length_b [11.0425]
_cell_length_c [11.6311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs7Ni4F15]
_chemical_formula_sum '[Cs14 Ni8 F30]'
_cell_volume [1020.6157]
_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 0.1620 0.6536 0.8033 1
Cs Cs1 4 0.3299 0.5041 0.1674 1
Cs Cs2 4 0.4974 0.6810 0.5286 1
Cs Cs3 2 0.0000 0.0000 0.0000 1
Ni Ni4 4 0.0769 0.1623 0.4297 1
Ni Ni5 4 0.2586 0.1730 0.2290 1
F F6 4 0.0219 0.1027 0.2615 1
F F7 4 0.1479 0.7356 0.0541 1
F F8 4 0.1683 0.2339 0.5835 1
F F9 4 0.1705 0.1914 0.8371 1
F F10 4 0.3106 0.0929 0.3929 1
F F11 4 0.3309 0.0279 0.1422 1
F F12 4 0.4856 0.2485 0.2215 1
F F13 2 0.0000 0.0000 0.5000 1
] | 4.996 | 0.0 | 0.6729 | 0.0 |
MP | NaVCSO7 | data_[Na2V2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
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 [P2_1]
_cell_length_a [5.3077]
_cell_length_b [6.4600]
_cell_length_c [9.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaVCSO7]
_chemical_formula_sum '[Na2 V2 C2 S2 O14]'
_cell_volume [335.0834]
_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 0.2108 0.4907 0.8445 1
V V1 2 0.2286 0.2575 0.3492 1
C C2 2 0.3061 0.2409 0.1067 1
S S3 2 0.2594 0.7565 0.4300 1
O O4 2 0.0768 0.2565 0.1517 1
O O5 2 0.1131 0.7503 0.5541 1
O O6 2 0.1798 0.9379 0.3431 1
O O7 2 0.2081 0.5720 0.3420 1
O O8 2 0.3630 0.2411 0.9857 1
O O9 2 0.4669 0.2710 0.5309 1
O O10 2 0.4795 0.2249 0.2136 1
] | 2.109 | 0.084 | 0.4669 | 0.0813 |
MP | BaCaZr8(PO4)12 | data_[Ba1Ca1Zr8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
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 [P-1]
_cell_length_a [8.9176]
_cell_length_b [9.3629]
_cell_length_c [12.9292]
_cell_angle_alpha [93.8195]
_cell_angle_beta [90.0006]
_cell_angle_gamma [90.0066]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCaZr8(PO4)12]
_chemical_formula_sum '[Ba1 Ca1 Zr8 P12 O48]'
_cell_volume [1077.1129]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Zr Zr2 2 0.0003 0.7157 0.6410 1
Zr Zr3 2 0.0012 0.7026 0.1459 1
Zr Zr4 2 0.4989 0.1986 0.6536 1
Zr Zr5 2 0.4997 0.2182 0.1421 1
P P6 2 0.1368 0.3491 0.1073 1
P P7 2 0.1473 0.6398 0.3919 1
P P8 2 0.2108 0.9972 0.7592 1
P P9 2 0.2852 0.4991 0.7471 1
P P10 2 0.3487 0.8659 0.1038 1
P P11 2 0.3607 0.1492 0.3938 1
O O12 2 0.0602 0.2885 0.2014 1
O O13 2 0.0624 0.7084 0.4860 1
O O14 2 0.0787 0.2591 0.0092 1
O O15 2 0.0883 0.7022 0.2917 1
O O16 2 0.0964 0.5091 0.0990 1
O O17 2 0.0969 0.0813 0.8323 1
O O18 2 0.1254 0.8987 0.6794 1
O O19 2 0.1313 0.4756 0.3871 1
O O20 2 0.1767 0.8398 0.0881 1
O O21 2 0.1881 0.3973 0.8085 1
O O22 2 0.1897 0.1653 0.3859 1
O O23 2 0.1901 0.5832 0.6722 1
O O24 2 0.3053 0.1049 0.7008 1
O O25 2 0.3082 0.3356 0.1137 1
O O26 2 0.3120 0.9099 0.8276 1
O O27 2 0.3170 0.6773 0.4026 1
O O28 2 0.3716 0.6005 0.8239 1
O O29 2 0.3731 0.0288 0.1119 1
O O30 2 0.3998 0.7991 0.2042 1
O O31 2 0.4000 0.4068 0.6811 1
O O32 2 0.4008 0.9890 0.3942 1
O O33 2 0.4154 0.2241 0.4981 1
O O34 2 0.4347 0.7928 0.0120 1
O O35 2 0.4400 0.2190 0.3039 1
] | 4.215 | 0.003 | 0.6307 | 0.0058 |
MP | Ba2As6O11 | data_[Ba4As12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6108]
_cell_length_b [9.4499]
_cell_length_c [9.4709]
_cell_angle_alpha [73.5744]
_cell_angle_beta [72.4422]
_cell_angle_gamma [75.6396]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2As6O11]
_chemical_formula_sum '[Ba4 As12 O22]'
_cell_volume [693.5251]
_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 0.0227 0.4406 0.2783 1
Ba Ba1 2 0.4600 0.5845 0.2260 1
As As2 2 0.0986 0.8814 0.3056 1
As As3 2 0.1833 0.1820 0.9289 1
As As4 2 0.2014 0.7285 0.9419 1
As As5 2 0.2987 0.8223 0.5677 1
As As6 2 0.3020 0.2582 0.5638 1
As As7 2 0.3821 0.0887 0.1966 1
O O8 2 0.0140 0.3201 0.0116 1
O O9 2 0.1121 0.7275 0.2348 1
O O10 2 0.1608 0.7703 0.4874 1
O O11 2 0.2142 0.4272 0.4674 1
O O12 2 0.2163 0.1683 0.3208 1
O O13 2 0.2507 0.6834 0.7444 1
O O14 2 0.2570 0.3163 0.7527 1
O O15 2 0.3092 0.5569 0.0157 1
O O16 2 0.3124 0.9149 0.2015 1
O O17 2 0.3422 0.2020 0.0070 1
O O18 2 0.4836 0.6943 0.4895 1
] | 3.193 | 0.0 | 0.5631 | 0.0 |
MP | MoSeS | data_[Mo2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2561]
_cell_length_b [3.2561]
_cell_length_c [22.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoSeS]
_chemical_formula_sum '[Mo2 Se2 S2]'
_cell_volume [211.0513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.1504 1
Mo Mo1 1 0.3333 0.6667 0.4514 1
Se Se2 1 0.0000 0.0000 0.3775 1
Se Se3 1 0.0000 0.0000 0.5253 1
S S4 1 0.3333 0.6667 0.0833 1
S S5 1 0.3333 0.6667 0.2176 1
] | 0.68 | 0.021 | 0.2497 | 0.0275 |
MP | Li3VSi2O7 | data_[Li18V6Si12O42]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5896]
_cell_length_b [8.5975]
_cell_length_c [13.1519]
_cell_angle_alpha [90.0129]
_cell_angle_beta [90.2701]
_cell_angle_gamma [119.8354]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VSi2O7]
_chemical_formula_sum '[Li18 V6 Si12 O42]'
_cell_volume [842.5130]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0003 0.0009 0.4357 1
Li Li1 1 0.0019 0.0015 0.9358 1
Li Li2 1 0.0219 0.6946 0.5675 1
Li Li3 1 0.0250 0.6923 0.9007 1
Li Li4 1 0.3060 0.3282 0.5661 1
Li Li5 1 0.3113 0.3366 0.9006 1
Li Li6 1 0.3290 0.0225 0.0649 1
Li Li7 1 0.3323 0.6663 0.2285 1
Li Li8 1 0.3367 0.0255 0.4013 1
Li Li9 1 0.3376 0.6678 0.7291 1
Li Li10 1 0.6647 0.9752 0.8998 1
Li Li11 1 0.6672 0.3332 0.7288 1
Li Li12 1 0.6689 0.9766 0.5639 1
Li Li13 1 0.6727 0.3316 0.2323 1
Li Li14 1 0.6910 0.6667 0.4011 1
Li Li15 1 0.6917 0.6692 0.0656 1
Li Li16 1 0.9762 0.3098 0.3979 1
Li Li17 1 0.9773 0.3045 0.0666 1
V V18 1 0.0036 0.9999 0.2276 1
V V19 1 0.3323 0.6671 0.9561 1
V V20 1 0.3328 0.6664 0.5103 1
V V21 1 0.6668 0.3327 0.0104 1
V V22 1 0.6674 0.3335 0.4566 1
V V23 1 0.9961 0.0004 0.7278 1
Si Si24 1 0.0230 0.6723 0.1217 1
Si Si25 1 0.0254 0.6746 0.3456 1
Si Si26 1 0.3264 0.3527 0.3455 1
Si Si27 1 0.3283 0.3522 0.1214 1
Si Si28 1 0.3513 0.0249 0.6216 1
Si Si29 1 0.3517 0.0272 0.8447 1
Si Si30 1 0.6473 0.9738 0.1214 1
Si Si31 1 0.6485 0.9731 0.3445 1
Si Si32 1 0.6724 0.6477 0.6215 1
Si Si33 1 0.6735 0.6473 0.8454 1
Si Si34 1 0.9740 0.3253 0.8458 1
Si Si35 1 0.9765 0.3284 0.6214 1
O O36 1 0.0730 0.2049 0.8415 1
O O37 1 0.0758 0.2091 0.6274 1
O O38 1 0.1163 0.5379 0.8628 1
O O39 1 0.1176 0.5412 0.6068 1
O O40 1 0.1294 0.6972 0.2340 1
O O41 1 0.1326 0.9302 0.8397 1
O O42 1 0.1337 0.9267 0.6285 1
O O43 1 0.1840 0.7569 0.0370 1
O O44 1 0.1877 0.7584 0.4308 1
O O45 1 0.2046 0.1337 0.3416 1
O O46 1 0.2085 0.1344 0.1277 1
O O47 1 0.2422 0.4304 0.4301 1
O O48 1 0.2441 0.4304 0.0369 1
O O49 1 0.3059 0.4346 0.2334 1
O O50 1 0.4191 0.8817 0.8604 1
O O51 1 0.4215 0.8815 0.6060 1
O O52 1 0.4294 0.1887 0.9297 1
O O53 1 0.4304 0.1861 0.5367 1
O O54 1 0.4359 0.1302 0.7333 1
O O55 1 0.4589 0.5768 0.6049 1
O O56 1 0.4610 0.5800 0.8592 1
O O57 1 0.5389 0.4214 0.3625 1
O O58 1 0.5415 0.4226 0.1063 1
O O59 1 0.5642 0.8689 0.2328 1
O O60 1 0.5656 0.8105 0.0367 1
O O61 1 0.5728 0.8143 0.4305 1
O O62 1 0.5766 0.1168 0.1054 1
O O63 1 0.5804 0.1181 0.3595 1
O O64 1 0.6953 0.5656 0.7334 1
O O65 1 0.7573 0.5705 0.5373 1
O O66 1 0.7579 0.5693 0.9300 1
O O67 1 0.7896 0.8654 0.6285 1
O O68 1 0.7960 0.8663 0.8421 1
O O69 1 0.8117 0.2400 0.9296 1
O O70 1 0.8129 0.2440 0.5368 1
O O71 1 0.8649 0.0722 0.1278 1
O O72 1 0.8679 0.0710 0.3394 1
O O73 1 0.8714 0.3045 0.7333 1
O O74 1 0.8821 0.4618 0.3597 1
O O75 1 0.8833 0.4582 0.1066 1
O O76 1 0.9213 0.7891 0.1285 1
O O77 1 0.9276 0.7963 0.3418 1
] | 2.296 | 0.025 | 0.4861 | 0.0315 |
MP | Li3Fe2(CO4)2 | data_[Li6Fe4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8911]
_cell_length_b [5.1488]
_cell_length_c [11.1701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3Fe2(CO4)2]
_chemical_formula_sum '[Li6 Fe4 C4 O16]'
_cell_volume [389.1469]
_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 0.1252 0.3919 0.2848 1
Li Li1 2 0.2132 0.4259 0.5701 1
Li Li2 2 0.8738 0.0964 0.7128 1
Fe Fe3 2 0.4905 0.1203 0.1563 1
Fe Fe4 2 0.5132 0.3958 0.8437 1
C C5 2 0.2042 0.0786 0.9292 1
C C6 2 0.7997 0.4457 0.0758 1
O O7 2 0.0926 0.0351 0.3420 1
O O8 2 0.2432 0.3300 0.9267 1
O O9 2 0.2883 0.0550 0.5263 1
O O10 2 0.3569 0.3932 0.2116 1
O O11 2 0.6211 0.1229 0.7592 1
O O12 2 0.7047 0.4392 0.4811 1
O O13 2 0.7439 0.2140 0.1065 1
O O14 2 0.9531 0.4474 0.6427 1
] | 2.204 | 0.096 | 0.4768 | 0.09 |
MP | H2C3 | data_[H16C24]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7524]
_cell_length_b [11.8657]
_cell_length_c [3.9722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2C3]
_chemical_formula_sum '[H16 C24]'
_cell_volume [400.2442]
_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
[
H H0 8 0.0972 0.0735 0.9798 1
H H1 8 0.1213 0.4257 0.7364 1
C C2 8 0.0851 0.2496 0.8348 1
C C3 8 0.1635 0.1516 0.9847 1
C C4 8 0.1763 0.3481 0.8546 1
] | 1.97 | 0.143 | 0.4518 | 0.1217 |
MP | Ti3(HO2)4 | data_[Ti12H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [26.3059]
_cell_length_b [2.9456]
_cell_length_c [11.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3(HO2)4]
_chemical_formula_sum '[Ti12 H16 O32]'
_cell_volume [841.7133]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1252 0.0000 0.8694 1
Ti Ti1 4 0.1755 0.0000 0.4592 1
Ti Ti2 4 0.2087 0.0000 0.1959 1
H H3 4 0.0172 0.0000 0.8432 1
H H4 4 0.0433 0.5000 0.1171 1
H H5 4 0.0837 0.0000 0.1976 1
H H6 4 0.0991 0.5000 0.4785 1
O O7 4 0.0473 0.0000 0.1336 1
O O8 4 0.0554 0.0000 0.8475 1
O O9 4 0.1077 0.0000 0.4733 1
O O10 4 0.1435 0.5000 0.8012 1
O O11 4 0.1648 0.0000 0.0380 1
O O12 4 0.1650 0.0000 0.2945 1
O O13 4 0.2115 0.5000 0.5367 1
O O14 4 0.2489 0.0000 0.7755 1
] | 2.485 | 0.383 | 0.5042 | 0.2473 |
MP | Sc2Se3 | data_[Sc32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.7788]
_cell_length_b [10.8923]
_cell_length_c [23.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc2Se3]
_chemical_formula_sum '[Sc32 Se48]'
_cell_volume [1961.0005]
_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
[
Sc Sc0 16 0.0000 0.0000 0.0832 1
Sc Sc1 16 0.0000 0.0000 0.2521 1
Se Se2 32 0.0065 0.2481 0.0814 1
Se Se3 16 0.0053 0.2500 0.2500 1
] | 0.626 | 0.0 | 0.2371 | 0.0 |
MP | Na2NiO3 | data_[Na8Ni4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2410]
_cell_length_b [9.0786]
_cell_length_c [5.6208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2NiO3]
_chemical_formula_sum '[Na8 Ni4 O12]'
_cell_volume [253.3247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1574 0.5000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
Ni Ni3 4 0.0000 0.3331 0.0000 1
O O4 8 0.2440 0.3110 0.8023 1
O O5 4 0.1918 0.5000 0.1987 1
] | 1.306 | 0.041 | 0.3656 | 0.0465 |
MP | Li14Mn5F24 | data_[Li28Mn10F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.1540]
_cell_length_b [15.2675]
_cell_length_c [6.0688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li14Mn5F24]
_chemical_formula_sum '[Li28 Mn10 F48]'
_cell_volume [940.8297]
_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 0.0801 0.8346 0.2568 1
Li Li1 8 0.2479 0.4892 0.2505 1
Li Li2 4 0.1448 0.3328 0.5000 1
Li Li3 4 0.1793 0.1789 0.0000 1
Li Li4 2 0.0000 0.0000 0.5000 1
Li Li5 2 0.0000 0.5000 0.5000 1
Mn Mn6 4 0.0079 0.3620 0.0000 1
Mn Mn7 4 0.1972 0.6782 0.5000 1
Mn Mn8 2 0.0000 0.0000 0.0000 1
F F9 8 0.0844 0.4160 0.2739 1
F F10 8 0.0851 0.0781 0.2526 1
F F11 8 0.2450 0.2560 0.2501 1
F F12 4 0.0001 0.7710 0.0000 1
F F13 4 0.0170 0.7453 0.5000 1
F F14 4 0.1579 0.9117 0.5000 1
F F15 4 0.1694 0.9208 0.0000 1
F F16 4 0.1708 0.5515 0.5000 1
F F17 4 0.1785 0.5848 0.0000 1
] | 3.526 | 0.073 | 0.587 | 0.0729 |
MP | NaV3O8 | data_[Na2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3315]
_cell_length_b [3.6218]
_cell_length_c [12.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaV3O8]
_chemical_formula_sum '[Na2 V6 O16]'
_cell_volume [312.4642]
_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 0.1840 0.7500 0.6833 1
V V1 2 0.1186 0.2500 0.9208 1
V V2 2 0.2581 0.2500 0.1913 1
V V3 2 0.3158 0.2500 0.4597 1
O O4 2 0.0469 0.7500 0.9279 1
O O5 2 0.1473 0.2500 0.3258 1
O O6 2 0.1739 0.7500 0.1732 1
O O7 2 0.1925 0.2500 0.5528 1
O O8 2 0.2223 0.2500 0.8189 1
O O9 2 0.3070 0.2500 0.0497 1
O O10 2 0.3987 0.7500 0.4612 1
O O11 2 0.4768 0.2500 0.2730 1
] | 1.903 | 0.0 | 0.4442 | 0.0 |
MP | Lu3TaO7 | data_[Lu12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3418]
_cell_length_b [10.3990]
_cell_length_c [7.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Lu3TaO7]
_chemical_formula_sum '[Lu12 Ta4 O28]'
_cell_volume [565.8735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.2485 0.5188 0.4693 1
Lu Lu1 4 0.0124 0.7500 0.7953 1
Ta Ta2 4 0.0007 0.7500 0.2528 1
O O3 8 0.0371 0.6231 0.0440 1
O O4 8 0.0410 0.1110 0.5786 1
O O5 8 0.2456 0.1156 0.2308 1
O O6 4 0.2490 0.7500 0.3405 1
] | 3.503 | 0.042 | 0.5854 | 0.0474 |
MP | PrHfO4 | data_[Pr8Hf8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_3]
_cell_length_a [7.6805]
_cell_length_b [7.6805]
_cell_length_c [10.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [78]
_chemical_formula_structural [PrHfO4]
_chemical_formula_sum '[Pr8 Hf8 O32]'
_cell_volume [633.4139]
_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
[
Pr Pr0 4 0.0015 0.2494 0.8744 1
Pr Pr1 4 0.2506 0.4985 0.1266 1
Hf Hf2 4 0.0052 0.2380 0.3761 1
Hf Hf3 4 0.2609 0.4975 0.6260 1
O O4 4 0.0157 0.9738 0.7502 1
O O5 4 0.0313 0.4700 0.4988 1
O O6 4 0.0494 0.5498 0.7500 1
O O7 4 0.2240 0.2731 0.5080 1
O O8 4 0.2447 0.2450 0.7185 1
O O9 4 0.2493 0.7480 0.2505 1
O O10 4 0.2545 0.2563 0.2862 1
O O11 4 0.4732 0.5189 0.7490 1
] | 0.193 | 0.063 | 0.1054 | 0.0651 |
MP | LiZn2Fe9O16 | data_[Li2Zn4Fe18O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4882]
_cell_length_b [6.0434]
_cell_length_c [10.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiZn2Fe9O16]
_chemical_formula_sum '[Li2 Zn4 Fe18 O32]'
_cell_volume [624.6262]
_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 0.1244 0.0000 0.3757 1
Zn Zn1 2 0.0641 0.0000 0.6859 1
Zn Zn2 2 0.3116 0.0000 0.9373 1
Fe Fe3 4 0.3114 0.2449 0.6866 1
Fe Fe4 4 0.3118 0.2531 0.1905 1
Fe Fe5 2 0.0005 0.0000 0.0038 1
Fe Fe6 2 0.0648 0.5000 0.1894 1
Fe Fe7 2 0.1283 0.5000 0.8707 1
Fe Fe8 2 0.3089 0.5000 0.4308 1
Fe Fe9 2 0.4966 0.0000 0.5012 1
O O10 4 0.1913 0.2742 0.3031 1
O O11 4 0.1953 0.2458 0.8087 1
O O12 4 0.4276 0.2604 0.5615 1
O O13 4 0.4376 0.2387 0.0731 1
O O14 2 0.1921 0.5000 0.0700 1
O O15 2 0.1968 0.5000 0.5649 1
O O16 2 0.1976 0.0000 0.0711 1
O O17 2 0.2001 0.0000 0.5832 1
O O18 2 0.4181 0.5000 0.3063 1
O O19 2 0.4317 0.0000 0.8052 1
O O20 2 0.4322 0.5000 0.8053 1
O O21 2 0.4323 0.0000 0.3022 1
] | 1.529 | 0.077 | 0.3976 | 0.076 |
MP | Cs3ErCl6 | data_[Cs24Er8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.9630]
_cell_length_b [8.4549]
_cell_length_c [13.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3ErCl6]
_chemical_formula_sum '[Cs24 Er8 Cl48]'
_cell_volume [2971.6164]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0497 0.2543 0.9317 1
Cs Cs1 8 0.1537 0.3130 0.6446 1
Cs Cs2 8 0.1621 0.1873 0.2997 1
Er Er3 4 0.0000 0.2170 0.2500 1
Er Er4 4 0.2500 0.2500 0.0000 1
Cl Cl5 8 0.0555 0.4367 0.1828 1
Cl Cl6 8 0.0555 0.0153 0.6950 1
Cl Cl7 8 0.0565 0.2241 0.4301 1
Cl Cl8 8 0.1758 0.4400 0.9208 1
Cl Cl9 8 0.1798 0.0515 0.0344 1
Cl Cl10 8 0.2498 0.3840 0.1799 1
] | 5.085 | 0.0 | 0.6774 | 0.0 |
MP | HfMgNi2 | data_[Hf2Mg2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6399]
_cell_length_b [9.6853]
_cell_length_c [13.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfMgNi2]
_chemical_formula_sum '[Hf2 Mg2 Ni4]'
_cell_volume [1278.6046]
_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 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2270 0.5000 0.5000 1
] | 0.656 | 2.624 | 0.2442 | 0.7454 |
MP | Li4Ti4MnCr4O18 | data_[Li8Ti8Mn2Cr8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.1822]
_cell_length_b [24.7813]
_cell_length_c [2.9489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4MnCr4O18]
_chemical_formula_sum '[Li8 Ti8 Mn2 Cr8 O36]'
_cell_volume [671.0122]
_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 0.1939 0.0117 0.0000 1
Li Li1 4 0.2011 0.8095 0.0000 1
Ti Ti2 4 0.0006 0.1008 0.0000 1
Ti Ti3 4 0.1598 0.1938 0.5000 1
Mn Mn4 2 0.0000 0.5000 0.0000 1
Cr Cr5 4 0.0012 0.6880 0.0000 1
Cr Cr6 4 0.1535 0.4148 0.5000 1
O O7 4 0.0098 0.4218 0.0000 1
O O8 4 0.0431 0.8426 0.5000 1
O O9 4 0.0653 0.0566 0.5000 1
O O10 4 0.1080 0.2442 0.0000 1
O O11 4 0.1316 0.3359 0.5000 1
O O12 4 0.1359 0.7097 0.5000 1
O O13 4 0.1422 0.4972 0.5000 1
O O14 4 0.1886 0.1441 0.0000 1
O O15 4 0.1982 0.9195 0.0000 1
] | 0.734 | 0.121 | 0.2618 | 0.1073 |
MP | BSbO3 | data_[B1Sb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5207]
_cell_length_b [3.5207]
_cell_length_c [3.5207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BSbO3]
_chemical_formula_sum '[B1 Sb1 O3]'
_cell_volume [43.6404]
_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
[
B B0 1 0.5000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.405 | 1.014 | 0.3803 | 0.4578 |
MP | Na4Mg(GeSe3)2 | data_[Na8Mg2Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.8206]
_cell_length_b [12.0770]
_cell_length_c [7.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4Mg(GeSe3)2]
_chemical_formula_sum '[Na8 Mg2 Ge4 Se12]'
_cell_volume [647.0710]
_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 0.3479 0.5000 1
Na Na1 2 0.0000 0.5193 0.0000 1
Na Na2 2 0.0000 0.6723 0.5000 1
Na Na3 2 0.0000 0.9812 0.5000 1
Mg Mg4 2 0.0000 0.1566 0.0000 1
Ge Ge5 4 0.1638 0.8333 0.0571 1
Se Se6 4 0.2252 0.1749 0.7487 1
Se Se7 4 0.2280 0.3221 0.2216 1
Se Se8 4 0.2325 0.0043 0.2363 1
] | 1.822 | 0.0 | 0.4348 | 0.0 |
MP | NaNbO3 | data_[Na8Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [5.6920]
_cell_length_b [5.7032]
_cell_length_c [15.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na8 Nb8 O24]'
_cell_volume [519.1162]
_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 2 0.0000 0.4794 0.7500 1
Na Na1 2 0.0067 0.5000 0.0000 1
Na Na2 2 0.4878 0.0000 0.0000 1
Na Na3 2 0.5000 0.0024 0.2500 1
Nb Nb4 4 0.0032 0.0235 0.3751 1
Nb Nb5 4 0.4990 0.4796 0.8748 1
O O6 4 0.2482 0.2540 0.8750 1
O O7 4 0.2486 0.2543 0.6287 1
O O8 4 0.2509 0.2452 0.1213 1
O O9 4 0.2521 0.2464 0.3749 1
O O10 2 0.0000 0.0021 0.2500 1
O O11 2 0.0092 0.0000 0.5000 1
O O12 2 0.4908 0.5000 0.5000 1
O O13 2 0.5000 0.4849 0.2500 1
] | 1.758 | 0.042 | 0.4271 | 0.0474 |
MP | BaBiIO2 | data_[Ba4Bi4I4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Cmcm]
_cell_length_a [6.1719]
_cell_length_b [14.5324]
_cell_length_c [5.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaBiIO2]
_chemical_formula_sum '[Ba4 Bi4 I4 O8]'
_cell_volume [531.5475]
_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 0.0000 0.3987 0.2500 1
Bi Bi1 4 0.0000 0.0673 0.2500 1
I I2 4 0.0000 0.2520 0.7500 1
O O3 8 0.2236 0.0000 0.0000 1
] | 2.947 | 0.0 | 0.544 | 0.0 |
MP | NaMn(GeO3)2 | data_[Na4Mn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0212]
_cell_length_b [8.8672]
_cell_length_c [5.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn(GeO3)2]
_chemical_formula_sum '[Na4 Mn4 Ge8 O24]'
_cell_volume [487.5302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1993 0.2500 1
Mn Mn1 4 0.0000 0.4095 0.7500 1
Ge Ge2 8 0.2093 0.0920 0.7593 1
O O3 8 0.1084 0.4204 0.1514 1
O O4 8 0.1356 0.0103 0.9827 1
O O5 8 0.1389 0.2723 0.6899 1
] | 0.948 | 0.011 | 0.3053 | 0.0164 |
MP | K2PdCl4 | data_[K2Pd1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.1421]
_cell_length_b [7.1421]
_cell_length_c [4.2258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2PdCl4]
_chemical_formula_sum '[K2 Pd1 Cl4]'
_cell_volume [215.5567]
_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 0.0000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2310 0.2310 0.0000 1
] | 1.428 | 0.0 | 0.3836 | 0.0 |
MP | Cr3BO6 | data_[Cr12B4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1006]
_cell_length_b [8.5769]
_cell_length_c [4.4799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr3BO6]
_chemical_formula_sum '[Cr12 B4 O24]'
_cell_volume [388.0981]
_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 8 0.1302 0.0693 0.9975 1
Cr Cr1 4 0.0931 0.7500 0.4739 1
B B2 4 0.2228 0.2500 0.4187 1
O O3 8 0.0307 0.5786 0.2350 1
O O4 8 0.2102 0.6115 0.7716 1
O O5 4 0.0846 0.2500 0.2828 1
O O6 4 0.2247 0.2500 0.7441 1
] | 0.179 | 0.022 | 0.0997 | 0.0285 |
MP | GaP2H15C5(NO4)2 | data_[Ga4P8H60C20N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.0990]
_cell_length_b [15.4682]
_cell_length_c [12.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaP2H15C5(NO4)2]
_chemical_formula_sum '[Ga4 P8 H60 C20 N8 O32]'
_cell_volume [1294.9785]
_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 4 0.2644 0.0043 0.7558 1
P P1 4 0.1526 0.5875 0.9970 1
P P2 4 0.3383 0.6080 0.4956 1
H H3 4 0.0082 0.2416 0.2880 1
H H4 4 0.0372 0.5817 0.4862 1
H H5 4 0.1268 0.2048 0.1534 1
H H6 4 0.1311 0.1892 0.5135 1
H H7 4 0.1334 0.6192 0.7134 1
H H8 4 0.1455 0.7047 0.6252 1
H H9 4 0.1488 0.0574 0.0143 1
H H10 4 0.2009 0.1761 0.8847 1
H H11 4 0.2663 0.1298 0.4206 1
H H12 4 0.2873 0.7023 0.9875 1
H H13 4 0.3144 0.1200 0.2447 1
H H14 4 0.4528 0.1286 0.6139 1
H H15 4 0.4554 0.2414 0.7446 1
H H16 4 0.4599 0.1761 0.1496 1
H H17 4 0.4675 0.2098 0.5207 1
C C18 4 0.0427 0.6625 0.6192 1
C C19 4 0.1000 0.2161 0.8838 1
C C20 4 0.2203 0.1628 0.1497 1
C C21 4 0.3596 0.2162 0.1491 1
C C22 4 0.3650 0.1704 0.5181 1
N N23 4 0.0736 0.1091 0.0153 1
N N24 4 0.2336 0.2281 0.5165 1
O O25 4 0.0103 0.5302 0.8570 1
O O26 4 0.0370 0.6512 0.0067 1
O O27 4 0.2090 0.5421 0.4936 1
O O28 4 0.2686 0.7004 0.4791 1
O O29 4 0.2960 0.5262 0.1321 1
O O30 4 0.3004 0.6356 0.9915 1
O O31 4 0.3313 0.5884 0.3715 1
O O32 4 0.4262 0.1008 0.8566 1
] | 4.569 | 0.091 | 0.6506 | 0.0864 |
MP | LiFeSiO4 | data_[Li12Fe12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.4859]
_cell_length_b [8.2649]
_cell_length_c [18.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li12 Fe12 Si12 O48]'
_cell_volume [850.6913]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0172 0.3271 0.9174 1
Li Li1 4 0.0000 0.3295 0.2500 1
Fe Fe2 8 0.0071 0.0014 0.1669 1
Fe Fe3 4 0.0000 0.0000 0.0000 1
Si Si4 8 0.0003 0.3473 0.4173 1
Si Si5 4 0.0000 0.3461 0.7500 1
O O6 8 0.0010 0.2365 0.0113 1
O O7 8 0.0072 0.2347 0.3462 1
O O8 8 0.0079 0.2350 0.8217 1
O O9 8 0.2333 0.4724 0.7501 1
O O10 8 0.2383 0.4718 0.4169 1
O O11 8 0.2439 0.4735 0.0833 1
] | 1.648 | 0.05 | 0.4133 | 0.0544 |
MP | Rb2SeCl6 | data_[Rb8Se4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3272]
_cell_length_b [10.3272]
_cell_length_c [10.3272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SeCl6]
_chemical_formula_sum '[Rb8 Se4 Cl24]'
_cell_volume [1101.4119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Se Se1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2355 1
] | 2.605 | 0.0 | 0.5151 | 0.0 |
MP | Ba3Sc3N5 | data_[Ba6Sc6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2986]
_cell_length_b [8.3685]
_cell_length_c [9.5117]
_cell_angle_alpha [110.4083]
_cell_angle_beta [103.4693]
_cell_angle_gamma [100.4933]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3Sc3N5]
_chemical_formula_sum '[Ba6 Sc6 N10]'
_cell_volume [437.4771]
_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 0.2295 0.5659 0.4003 1
Ba Ba1 2 0.3121 0.3478 0.7816 1
Ba Ba2 2 0.3306 0.1491 0.1118 1
Sc Sc3 2 0.0951 0.6875 0.0245 1
Sc Sc4 2 0.1072 0.8776 0.7027 1
Sc Sc5 2 0.2998 0.0280 0.4107 1
N N6 2 0.0206 0.9032 0.1936 1
N N7 2 0.2165 0.7684 0.8639 1
N N8 2 0.2257 0.2745 0.4631 1
N N9 2 0.2264 0.5043 0.1020 1
N N10 2 0.3649 0.9469 0.6037 1
] | 1.78 | 0.114 | 0.4297 | 0.1026 |
MP | K3SnTe3 | data_[K12Sn4Te12]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7281]
_cell_length_b [13.8832]
_cell_length_c [9.7488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3SnTe3]
_chemical_formula_sum '[K12 Sn4 Te12]'
_cell_volume [1174.7585]
_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 0.0549 0.7182 0.2035 1
K K1 4 0.2763 0.0654 0.7935 1
K K2 4 0.4984 0.1568 0.5109 1
Sn Sn3 4 0.1545 0.0083 0.1238 1
Te Te4 4 0.1444 0.5250 0.9000 1
Te Te5 4 0.2608 0.1931 0.1179 1
Te Te6 4 0.3293 0.6337 0.5747 1
] | 1.244 | 0.0 | 0.3561 | 0.0 |
MP | CsMg4Al9(SiO4)9 | data_[Cs1Mg4Al9Si9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5204]
_cell_length_b [9.8617]
_cell_length_c [9.8877]
_cell_angle_alpha [119.6597]
_cell_angle_beta [89.9987]
_cell_angle_gamma [90.0222]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsMg4Al9(SiO4)9]
_chemical_formula_sum '[Cs1 Mg4 Al9 Si9 O36]'
_cell_volume [806.7038]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.2432 1.0000 0.9933 1
Mg Mg1 1 0.2472 0.3349 0.6775 1
Mg Mg2 1 0.2476 0.6671 0.3324 1
Mg Mg3 1 0.7524 0.3347 0.6766 1
Mg Mg4 1 0.7525 0.6670 0.3323 1
Al Al5 1 0.2485 0.5016 0.5031 1
Al Al6 1 0.2493 0.4976 0.9981 1
Al Al7 1 0.2509 0.0012 0.5033 1
Al Al8 1 0.5005 0.2596 0.8920 1
Al Al9 1 0.7490 0.0011 0.5023 1
Al Al10 1 0.7507 0.4975 0.9978 1
Al Al11 1 0.7515 0.5017 0.5027 1
Al Al12 1 0.9993 0.1149 0.7370 1
Al Al13 1 0.9996 0.6310 0.8933 1
Si Si14 1 0.0003 0.3784 0.1131 1
Si Si15 1 0.0003 0.8966 0.2702 1
Si Si16 1 0.0008 0.7352 0.6213 1
Si Si17 1 0.4998 0.3733 0.2692 1
Si Si18 1 0.4998 0.8855 0.6213 1
Si Si19 1 0.5001 0.1023 0.3679 1
Si Si20 1 0.5002 0.7314 0.1045 1
Si Si21 1 0.5002 0.6238 0.7336 1
Si Si22 1 0.9998 0.2686 0.3777 1
O O23 1 0.0026 0.0807 0.3092 1
O O24 1 0.0027 0.3091 0.2352 1
O O25 1 0.0046 0.7858 0.0863 1
O O26 1 0.0050 0.2335 0.9397 1
O O27 1 0.0050 0.9184 0.6858 1
O O28 1 0.0052 0.6971 0.7605 1
O O29 1 0.1410 0.6504 0.5085 1
O O30 1 0.1420 0.4885 0.1441 1
O O31 1 0.1421 0.8663 0.3491 1
O O32 1 0.1432 0.3443 0.4818 1
O O33 1 0.1488 0.5171 0.8627 1
O O34 1 0.1495 0.1422 0.6503 1
O O35 1 0.3535 0.3471 0.8633 1
O O36 1 0.3582 0.6559 0.1363 1
O O37 1 0.3582 0.5181 0.6560 1
O O38 1 0.3591 0.1300 0.4727 1
O O39 1 0.3593 0.8554 0.5103 1
O O40 1 0.3594 0.4831 0.3510 1
O O41 1 0.4950 0.0584 0.7663 1
O O42 1 0.4953 0.3011 0.0858 1
O O43 1 0.4973 0.7649 0.6913 1
O O44 1 0.4974 0.2279 0.3064 1
O O45 1 0.4975 0.9219 0.2193 1
O O46 1 0.4975 0.6991 0.9235 1
O O47 1 0.6405 0.1305 0.4730 1
O O48 1 0.6406 0.8563 0.5113 1
O O49 1 0.6406 0.4829 0.3502 1
O O50 1 0.6418 0.5181 0.6557 1
O O51 1 0.6420 0.6559 0.1364 1
O O52 1 0.6459 0.3480 0.8627 1
O O53 1 0.8507 0.1420 0.6492 1
O O54 1 0.8519 0.5158 0.8621 1
O O55 1 0.8568 0.3446 0.4817 1
O O56 1 0.8582 0.8658 0.3482 1
O O57 1 0.8582 0.4874 0.1432 1
O O58 1 0.8595 0.6514 0.5100 1
] | 4.043 | 0.019 | 0.6204 | 0.0254 |
MP | LiBiB2O5 | data_[Li8Bi8B16O40]
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 [Pna2_1]
_cell_length_a [13.5169]
_cell_length_b [4.4246]
_cell_length_c [11.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiBiB2O5]
_chemical_formula_sum '[Li8 Bi8 B16 O40]'
_cell_volume [691.7926]
_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 4 0.0939 0.7092 0.9058 1
Li Li1 4 0.1551 0.2715 0.7378 1
Bi Bi2 4 0.0260 0.8314 0.6401 1
Bi Bi3 4 0.2208 0.2032 0.0042 1
B B4 4 0.0180 0.8061 0.3736 1
B B5 4 0.1074 0.2977 0.4538 1
B B6 4 0.1397 0.7202 0.1950 1
B B7 4 0.2316 0.2171 0.2739 1
O O8 4 0.0337 0.1321 0.3895 1
O O9 4 0.0360 0.7374 0.2491 1
O O10 4 0.0814 0.6328 0.4546 1
O O11 4 0.0893 0.2722 0.8960 1
O O12 4 0.1186 0.2084 0.5745 1
O O13 4 0.1262 0.8272 0.0738 1
O O14 4 0.1615 0.7765 0.7527 1
O O15 4 0.1670 0.3914 0.1923 1
O O16 4 0.2115 0.2866 0.3991 1
O O17 4 0.2133 0.8900 0.2588 1
] | 3.586 | 0.082 | 0.5911 | 0.0798 |
MP | NbCo3(PO4)4 | data_[Nb1Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9653]
_cell_length_b [6.0010]
_cell_length_c [9.9939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbCo3(PO4)4]
_chemical_formula_sum '[Nb1 Co3 P4 O16]'
_cell_volume [297.7644]
_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
[
Nb Nb0 1 0.0274 0.5000 0.7213 1
Co Co1 1 0.4561 0.5000 0.2314 1
Co Co2 1 0.5381 0.0000 0.7766 1
Co Co3 1 0.9700 0.0000 0.2648 1
P P4 1 0.0647 0.0000 0.5900 1
P P5 1 0.4028 0.0000 0.1010 1
P P6 1 0.6085 0.5000 0.9086 1
P P7 1 0.9200 0.5000 0.3918 1
O O8 2 0.2051 0.2045 0.6706 1
O O9 2 0.2573 0.2005 0.1707 1
O O10 2 0.7554 0.3044 0.8295 1
O O11 2 0.7743 0.2948 0.3331 1
O O12 1 0.1505 0.0000 0.4459 1
O O13 1 0.2233 0.5000 0.3931 1
O O14 1 0.3071 0.5000 0.8660 1
O O15 1 0.3597 0.0000 0.9495 1
O O16 1 0.6578 0.5000 0.0547 1
O O17 1 0.7123 0.0000 0.1283 1
O O18 1 0.7659 0.0000 0.6163 1
O O19 1 0.8515 0.5000 0.5530 1
] | 0.713 | 0.262 | 0.2572 | 0.1897 |
MP | Ta2Bi4O11 | data_[Ta4Bi8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6587]
_cell_length_b [7.7319]
_cell_length_c [10.0537]
_cell_angle_alpha [78.9699]
_cell_angle_beta [89.6173]
_cell_angle_gamma [89.9520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2Bi4O11]
_chemical_formula_sum '[Ta4 Bi8 O22]'
_cell_volume [508.0338]
_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 0.0853 0.2964 0.8137 1
Ta Ta1 2 0.0891 0.7973 0.8099 1
Bi Bi2 2 0.2388 0.6275 0.4788 1
Bi Bi3 2 0.2474 0.1283 0.4784 1
Bi Bi4 2 0.3869 0.4547 0.1706 1
Bi Bi5 2 0.4381 0.9524 0.1843 1
O O6 2 0.0036 0.2192 0.0004 1
O O7 2 0.0205 0.5468 0.8137 1
O O8 2 0.0925 0.3625 0.6001 1
O O9 2 0.1102 0.8311 0.6043 1
O O10 2 0.1596 0.0531 0.7895 1
O O11 2 0.2153 0.1490 0.2371 1
O O12 2 0.2179 0.7284 0.2366 1
O O13 2 0.3687 0.3400 0.8339 1
O O14 2 0.3694 0.7440 0.8478 1
O O15 2 0.4112 0.3924 0.3860 1
O O16 2 0.4563 0.9065 0.3979 1
] | 2.8 | 0.0 | 0.5319 | 0.0 |
MP | CaAl2(Si3O8)2 | data_[Ca1Al2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9872]
_cell_length_b [8.5861]
_cell_length_c [8.8076]
_cell_angle_alpha [89.2444]
_cell_angle_beta [89.2387]
_cell_angle_gamma [88.2677]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAl2(Si3O8)2]
_chemical_formula_sum '[Ca1 Al2 Si6 O16]'
_cell_volume [376.9126]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.8321 0.9613 0.5079 1
Al Al1 1 0.6081 0.6702 0.6841 1
Al Al2 1 0.8520 0.8260 0.1849 1
Si Si3 1 0.0994 0.1648 0.8278 1
Si Si4 1 0.1142 0.8095 0.8428 1
Si Si5 1 0.3640 0.6985 0.3573 1
Si Si6 1 0.4143 0.3321 0.3361 1
Si Si7 1 0.5954 0.3038 0.6639 1
Si Si8 1 0.8990 0.1966 0.1759 1
O O9 1 0.0662 0.7829 0.3432 1
O O10 1 0.1574 0.2368 0.2800 1
O O11 1 0.2242 0.9896 0.8072 1
O O12 1 0.3257 0.5086 0.3791 1
O O13 1 0.3354 0.2826 0.7769 1
O O14 1 0.3588 0.6872 0.8200 1
O O15 1 0.5017 0.7671 0.5116 1
O O16 1 0.5198 0.2373 0.4926 1
O O17 1 0.5522 0.7333 0.2127 1
O O18 1 0.6562 0.3253 0.2091 1
O O19 1 0.7039 0.4754 0.6605 1
O O20 1 0.7984 0.0278 0.2345 1
O O21 1 0.8439 0.1763 0.7069 1
O O22 1 0.8834 0.7919 0.7117 1
O O23 1 0.9838 0.2051 0.9964 1
O O24 1 0.9856 0.8030 0.0088 1
] | 4.535 | 0.037 | 0.6488 | 0.0429 |
MP | Na2Ti(SiO4)2 | data_[Na16Ti8Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [29.1337]
_cell_length_b [8.7704]
_cell_length_c [5.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Ti(SiO4)2]
_chemical_formula_sum '[Na16 Ti8 Si16 O64]'
_cell_volume [1354.3736]
_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 0.1605 0.1995 0.3940 1
Na Na1 4 0.0000 0.0717 0.2500 1
Na Na2 4 0.0000 0.3325 0.7500 1
Ti Ti3 8 0.1658 0.4051 0.8723 1
Si Si4 8 0.0956 0.0996 0.9290 1
Si Si5 8 0.2364 0.0915 0.7688 1
O O6 8 0.0421 0.1340 0.9283 1
O O7 8 0.0485 0.4397 0.4214 1
O O8 8 0.1120 0.0256 0.6567 1
O O9 8 0.1293 0.2459 0.9863 1
O O10 8 0.1363 0.4360 0.5602 1
O O11 8 0.2073 0.4172 0.2169 1
O O12 8 0.2137 0.2608 0.7619 1
O O13 8 0.2163 0.0087 0.5043 1
] | 0.021 | 0.173 | 0.019 | 0.1403 |
MP | LiMn(PO3)4 | data_[Li4Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8976]
_cell_length_b [9.4513]
_cell_length_c [15.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn(PO3)4]
_chemical_formula_sum '[Li4 Mn4 P16 O48]'
_cell_volume [939.2981]
_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 0.3535 0.5651 0.3796 1
Mn Mn1 4 0.2200 0.1698 0.6078 1
P P2 4 0.0238 0.0234 0.2944 1
P P3 4 0.2249 0.7276 0.5348 1
P P4 4 0.3449 0.5529 0.7087 1
P P5 4 0.3521 0.2227 0.4342 1
O O6 4 0.0300 0.6758 0.0051 1
O O7 4 0.0448 0.1086 0.6687 1
O O8 4 0.1377 0.6265 0.2611 1
O O9 4 0.1529 0.5356 0.7386 1
O O10 4 0.2067 0.0915 0.3852 1
O O11 4 0.2312 0.6143 0.4715 1
O O12 4 0.2496 0.6787 0.6356 1
O O13 4 0.3001 0.1426 0.8828 1
O O14 4 0.3775 0.2205 0.5357 1
O O15 4 0.3806 0.0770 0.1631 1
O O16 4 0.4209 0.6628 0.0600 1
O O17 4 0.4721 0.1126 0.7085 1
] | 1.366 | 0.068 | 0.3746 | 0.069 |
MP | Tl2Ni4P4O15 | data_[Tl16Ni32P32O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5011]
_cell_length_b [14.0072]
_cell_length_c [18.4063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Ni4P4O15]
_chemical_formula_sum '[Tl16 Ni32 P32 O120]'
_cell_volume [2635.2039]
_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
[
Tl Tl0 8 0.0499 0.4004 0.4488 1
Tl Tl1 8 0.1504 0.2619 0.2001 1
Ni Ni2 8 0.0918 0.1782 0.5682 1
Ni Ni3 8 0.0951 0.0562 0.0675 1
Ni Ni4 4 0.0000 0.0464 0.2500 1
Ni Ni5 4 0.0000 0.1721 0.7500 1
Ni Ni6 4 0.0000 0.4604 0.7500 1
Ni Ni7 4 0.2500 0.2500 0.0000 1
P P8 8 0.1073 0.3349 0.8788 1
P P9 8 0.1614 0.0591 0.9025 1
P P10 8 0.1628 0.1497 0.4021 1
P P11 8 0.2185 0.0583 0.6789 1
O O12 8 0.0293 0.4284 0.8591 1
O O13 8 0.0517 0.0596 0.9487 1
O O14 8 0.0561 0.2744 0.9385 1
O O15 8 0.0567 0.1561 0.4493 1
O O16 8 0.1005 0.1511 0.3187 1
O O17 8 0.1017 0.0618 0.8184 1
O O18 8 0.1066 0.2791 0.8068 1
O O19 8 0.1364 0.0339 0.1836 1
O O20 8 0.1439 0.1532 0.6875 1
O O21 8 0.1469 0.4440 0.2673 1
O O22 8 0.2226 0.0617 0.5930 1
O O23 8 0.2272 0.2812 0.5710 1
O O24 8 0.2320 0.0437 0.4209 1
O O25 8 0.2344 0.3663 0.0708 1
O O26 8 0.2452 0.1497 0.0796 1
] | 3.33 | 0.0 | 0.5732 | 0.0 |
MP | Li3CuF6 | data_[Li12Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [7.4277]
_cell_length_b [7.4277]
_cell_length_c [7.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Li3CuF6]
_chemical_formula_sum '[Li12 Cu4 F24]'
_cell_volume [409.7868]
_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 6 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.2500 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.2500 0.2500 0.7500 1
F F4 24 0.0072 0.3042 0.8206 1
] | 1.038 | 0.052 | 0.3217 | 0.056 |
MP | Cs2PtS6(O3F)6 | data_[Cs2Pt1S6O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.3670]
_cell_length_b [9.3670]
_cell_length_c [7.9169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Cs2PtS6(O3F)6]
_chemical_formula_sum '[Cs2 Pt1 S6 O18 F6]'
_cell_volume [601.5654]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3367 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
S S2 6 0.1475 0.3450 0.7753 1
O O3 6 0.0085 0.3390 0.2628 1
O O4 6 0.0473 0.8608 0.8325 1
O O5 6 0.1410 0.7174 0.6596 1
F F6 6 0.2099 0.4531 0.9451 1
] | 2.195 | 0.0 | 0.4759 | 0.0 |
MP | Na2Si3(HO4)2 | data_[Na8Si12H8O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4006]
_cell_length_b [12.8712]
_cell_length_c [9.2250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Si3(HO4)2]
_chemical_formula_sum '[Na8 Si12 H8 O32]'
_cell_volume [768.6440]
_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 0.1439 0.1677 0.9869 1
Na Na1 4 0.2973 0.5793 0.4634 1
Si Si2 4 0.2176 0.6321 0.0620 1
Si Si3 4 0.2562 0.1011 0.6760 1
Si Si4 4 0.3554 0.6931 0.8091 1
H H5 4 0.1631 0.0061 0.2034 1
H H6 4 0.2129 0.1038 0.3193 1
O O7 4 0.0268 0.1560 0.5598 1
O O8 4 0.1260 0.0821 0.2048 1
O O9 4 0.2086 0.6122 0.6723 1
O O10 4 0.2603 0.5081 0.0818 1
O O11 4 0.2893 0.6840 0.2450 1
O O12 4 0.3204 0.0861 0.8655 1
O O13 4 0.3501 0.6894 0.9862 1
O O14 4 0.3969 0.1845 0.6350 1
] | 4.76 | 0.007 | 0.6608 | 0.0115 |
MP | Li2TiV3O8 | data_[Li4Ti2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9922]
_cell_length_b [6.0206]
_cell_length_c [10.3168]
_cell_angle_alpha [73.4015]
_cell_angle_beta [89.3783]
_cell_angle_gamma [60.4781]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiV3O8]
_chemical_formula_sum '[Li4 Ti2 V6 O16]'
_cell_volume [306.5858]
_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 0.2440 0.0038 0.7505 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.5000 0.0000 0.5000 1
Ti Ti3 2 0.2508 0.4811 0.2506 1
V V4 2 0.2520 0.4989 0.7513 1
V V5 1 0.0000 0.5000 0.0000 1
V V6 1 0.0000 0.5000 0.5000 1
V V7 1 0.5000 0.5000 0.0000 1
V V8 1 0.5000 0.5000 0.5000 1
O O9 2 0.0942 0.2846 0.8643 1
O O10 2 0.1119 0.2873 0.3699 1
O O11 2 0.1325 0.7011 0.3829 1
O O12 2 0.1522 0.7171 0.8847 1
O O13 2 0.3482 0.2843 0.6165 1
O O14 2 0.3608 0.2873 0.1212 1
O O15 2 0.3902 0.7012 0.1251 1
O O16 2 0.4069 0.7151 0.6355 1
] | 1.343 | 0.066 | 0.3712 | 0.0675 |
MP | KBaB5O9 | data_[K4Ba4B20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7940]
_cell_length_b [8.5033]
_cell_length_c [14.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBaB5O9]
_chemical_formula_sum '[K4 Ba4 B20 O36]'
_cell_volume [836.7543]
_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 0.4904 0.6463 0.0959 1
Ba Ba1 4 0.0735 0.0320 0.7726 1
B B2 4 0.0601 0.1936 0.4443 1
B B3 4 0.1606 0.6919 0.9263 1
B B4 4 0.2016 0.2261 0.1033 1
B B5 4 0.3980 0.0200 0.1912 1
B B6 4 0.4643 0.7075 0.8188 1
O O7 4 0.0094 0.7453 0.8669 1
O O8 4 0.0840 0.1743 0.3538 1
O O9 4 0.1247 0.6596 0.0177 1
O O10 4 0.2095 0.2471 0.0038 1
O O11 4 0.2441 0.0598 0.1298 1
O O12 4 0.3307 0.1678 0.6586 1
O O13 4 0.3485 0.6695 0.9004 1
O O14 4 0.3816 0.6221 0.7355 1
O O15 4 0.4427 0.6199 0.2933 1
] | 5.064 | 0.0 | 0.6763 | 0.0 |
MP | MgB4(H9O8)2 | data_[Mg2B8H36O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8741]
_cell_length_b [8.8566]
_cell_length_c [10.6617]
_cell_angle_alpha [97.6560]
_cell_angle_beta [102.9000]
_cell_angle_gamma [108.6430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgB4(H9O8)2]
_chemical_formula_sum '[Mg2 B8 H36 O32]'
_cell_volume [669.6734]
_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
[
Mg Mg0 2 0.1297 0.8270 0.2256 1
B B1 2 0.2029 0.7187 0.7235 1
B B2 2 0.3082 0.5332 0.5877 1
B B3 2 0.4722 0.7736 0.9180 1
B B4 2 0.4837 0.1827 0.3035 1
H H5 2 0.0101 0.6291 0.3862 1
H H6 2 0.0542 0.9539 0.7511 1
H H7 2 0.0650 0.3014 0.3763 1
H H8 2 0.1101 0.3478 0.1947 1
H H9 2 0.1232 0.3943 0.9861 1
H H10 2 0.1441 0.4973 0.8747 1
H H11 2 0.1892 0.8336 0.9820 1
H H12 2 0.1899 0.7739 0.4854 1
H H13 2 0.1998 0.1244 0.8392 1
H H14 2 0.2248 0.0079 0.0677 1
H H15 2 0.2433 0.1440 0.6027 1
H H16 2 0.2846 0.3304 0.1546 1
H H17 2 0.2986 0.6007 0.2011 1
H H18 2 0.3292 0.0065 0.6294 1
H H19 2 0.3443 0.0746 0.4277 1
H H20 2 0.3662 0.3724 0.4667 1
H H21 2 0.4537 0.7716 0.2958 1
H H22 2 0.4677 0.7653 0.1054 1
O O23 2 0.0265 0.7438 0.7127 1
O O24 2 0.0783 0.3900 0.8898 1
O O25 2 0.0801 0.0737 0.7688 1
O O26 2 0.1083 0.7373 0.3944 1
O O27 2 0.1444 0.8910 0.0458 1
O O28 2 0.1735 0.5533 0.6446 1
O O29 2 0.2062 0.3989 0.1496 1
O O30 2 0.2653 0.3827 0.5068 1
O O31 2 0.2807 0.7248 0.8682 1
O O32 2 0.3371 0.8428 0.6795 1
O O33 2 0.3395 0.0527 0.3326 1
O O34 2 0.3438 0.7233 0.2148 1
O O35 2 0.3443 0.1069 0.5910 1
O O36 2 0.4104 0.1927 0.1619 1
O O37 2 0.4440 0.2081 0.9502 1
O O38 2 0.4790 0.6557 0.6088 1
] | 5.34 | 0.009 | 0.6896 | 0.014 |
MP | LiMn2(PO5)2 | data_[Li2Mn4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6980]
_cell_length_b [6.9736]
_cell_length_c [7.9727]
_cell_angle_alpha [89.8529]
_cell_angle_beta [88.9731]
_cell_angle_gamma [63.3079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(PO5)2]
_chemical_formula_sum '[Li2 Mn4 P4 O20]'
_cell_volume [332.6536]
_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 0.2206 0.7276 0.9295 1
Li Li1 1 0.7032 0.7999 0.4308 1
Mn Mn2 1 0.2456 0.0042 0.2474 1
Mn Mn3 1 0.2489 0.5018 0.2532 1
Mn Mn4 1 0.7515 0.9995 0.7509 1
Mn Mn5 1 0.7553 0.4965 0.7507 1
P P6 1 0.2405 0.2458 0.9157 1
P P7 1 0.2619 0.7559 0.5811 1
P P8 1 0.7405 0.2453 0.4161 1
P P9 1 0.7599 0.7537 0.0819 1
O O10 1 0.0607 0.9154 0.6890 1
O O11 1 0.0731 0.3613 0.7759 1
O O12 1 0.1467 0.1227 0.0293 1
O O13 1 0.1915 0.6093 0.4798 1
O O14 1 0.2301 0.2583 0.3299 1
O O15 1 0.2653 0.7449 0.1701 1
O O16 1 0.2839 0.4141 0.0157 1
O O17 1 0.3631 0.8712 0.4672 1
O O18 1 0.4300 0.6305 0.7209 1
O O19 1 0.4529 0.0772 0.8263 1
O O20 1 0.5552 0.9198 0.1833 1
O O21 1 0.5661 0.3677 0.2823 1
O O22 1 0.6542 0.1125 0.5278 1
O O23 1 0.6996 0.6003 0.9807 1
O O24 1 0.7337 0.2552 0.8304 1
O O25 1 0.7678 0.7427 0.6709 1
O O26 1 0.7946 0.4030 0.5185 1
O O27 1 0.8672 0.8646 0.9680 1
O O28 1 0.9230 0.6387 0.2269 1
O O29 1 0.9473 0.0797 0.3189 1
] | 0.051 | 0.059 | 0.0383 | 0.0618 |
MP | La3CuGeS7 | data_[La6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3613]
_cell_length_b [10.3613]
_cell_length_c [5.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuGeS7]
_chemical_formula_sum '[La6 Cu2 Ge2 S14]'
_cell_volume [550.7093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1267 0.3562 0.8186 1
Cu Cu1 2 0.0000 0.0000 0.2900 1
Ge Ge2 2 0.3333 0.6667 0.4006 1
S S3 6 0.0885 0.2489 0.3028 1
S S4 6 0.1063 0.5845 0.5509 1
S S5 2 0.3333 0.6667 0.0281 1
] | 1.796 | 0.0 | 0.4317 | 0.0 |
MP | SrCdAs2O7 | data_[Sr2Cd2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8985]
_cell_length_b [7.2839]
_cell_length_c [7.6268]
_cell_angle_alpha [101.1660]
_cell_angle_beta [90.3645]
_cell_angle_gamma [98.7169]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrCdAs2O7]
_chemical_formula_sum '[Sr2 Cd2 As4 O14]'
_cell_volume [317.5436]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3097 0.7252 0.0643 1
Cd Cd1 2 0.3155 0.8323 0.6009 1
As As2 2 0.1827 0.2212 0.1794 1
As As3 2 0.2076 0.3309 0.6138 1
O O4 2 0.0655 0.7748 0.3588 1
O O5 2 0.0916 0.8970 0.8397 1
O O6 2 0.2130 0.3815 0.3925 1
O O7 2 0.2324 0.3655 0.0298 1
O O8 2 0.2860 0.5537 0.7321 1
O O9 2 0.3942 0.0830 0.1766 1
O O10 2 0.4116 0.1845 0.6244 1
] | 2.474 | 0.0 | 0.5032 | 0.0 |
MP | NaTlO | data_[Na2Tl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.5552]
_cell_length_b [3.5552]
_cell_length_c [11.5627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaTlO]
_chemical_formula_sum '[Na2 Tl2 O2]'
_cell_volume [126.5634]
_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 0.3333 0.6667 0.3944 1
Tl Tl1 2 0.3333 0.6667 0.1152 1
O O2 2 0.0000 0.0000 0.4905 1
] | 0.975 | 0.0 | 0.3103 | 0.0 |
MP | AgBiS2 | data_[Ag4Bi4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.9564]
_cell_length_b [7.9426]
_cell_length_c [7.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgBiS2]
_chemical_formula_sum '[Ag4 Bi4 S8]'
_cell_volume [365.0245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3711 0.1293 0.4973 1
Bi Bi1 4 0.3712 0.3734 0.9974 1
S S2 4 0.1270 0.1268 0.9926 1
S S3 4 0.1365 0.3810 0.5090 1
] | 0.317 | 0.047 | 0.1505 | 0.0518 |
MP | Nb6(Pb2O5)5 | data_[Nb6Pb10O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.7343]
_cell_length_b [7.6811]
_cell_length_c [11.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb6(Pb2O5)5]
_chemical_formula_sum '[Nb6 Pb10 O25]'
_cell_volume [658.3272]
_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
[
Nb Nb0 2 0.2507 0.2517 0.2591 1
Nb Nb1 2 0.7391 0.2443 0.7597 1
Nb Nb2 1 0.5014 0.0000 0.0137 1
Nb Nb3 1 0.9946 0.5000 0.5111 1
Pb Pb4 2 0.2469 0.2346 0.7468 1
Pb Pb5 2 0.7680 0.2573 0.2556 1
Pb Pb6 1 0.0067 0.5000 0.0111 1
Pb Pb7 1 0.0075 0.0000 0.0016 1
Pb Pb8 1 0.4895 0.5000 0.0137 1
Pb Pb9 1 0.4933 0.0000 0.5130 1
Pb Pb10 1 0.5093 0.5000 0.5055 1
Pb Pb11 1 0.9882 0.0000 0.5265 1
O O12 2 0.0479 0.2240 0.1258 1
O O13 2 0.0934 0.3090 0.3856 1
O O14 2 0.4230 0.1931 0.1087 1
O O15 2 0.4611 0.2673 0.3502 1
O O16 2 0.5318 0.2393 0.6463 1
O O17 2 0.5804 0.1903 0.8859 1
O O18 2 0.9036 0.3091 0.6074 1
O O19 2 0.9473 0.2099 0.8656 1
O O20 1 0.2180 0.5000 0.5906 1
O O21 1 0.2225 0.0000 0.2858 1
O O22 1 0.2637 0.5000 0.1875 1
O O23 1 0.2687 0.0000 0.9077 1
O O24 1 0.7336 0.5000 0.7895 1
O O25 1 0.7384 0.0000 0.0747 1
O O26 1 0.7416 0.5000 0.1201 1
O O27 1 0.7882 0.0000 0.6928 1
O O28 1 0.7981 0.5000 0.3866 1
] | 0.657 | 0.081 | 0.2444 | 0.079 |
MP | Li7NiOF7 | data_[Li14Ni2O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6872]
_cell_length_b [2.9321]
_cell_length_c [9.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li7NiOF7]
_chemical_formula_sum '[Li14 Ni2 O2 F14]'
_cell_volume [283.2081]
_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 0.1201 0.0000 0.3622 1
Li Li1 2 0.1280 0.5000 0.8715 1
Li Li2 2 0.2411 0.0000 0.7389 1
Li Li3 2 0.2488 0.5000 0.2592 1
Li Li4 2 0.3698 0.5000 0.6144 1
Li Li5 2 0.3851 0.0000 0.1406 1
Li Li6 2 0.4993 0.0000 0.4975 1
Ni Ni7 2 0.0062 0.0000 0.0186 1
O O8 2 0.0615 0.5000 0.1844 1
F F9 2 0.0616 0.0000 0.6875 1
F F10 2 0.1881 0.0000 0.0553 1
F F11 2 0.1890 0.5000 0.5672 1
F F12 2 0.3071 0.5000 0.9290 1
F F13 2 0.3180 0.0000 0.4451 1
F F14 2 0.4336 0.5000 0.3157 1
F F15 2 0.4375 0.0000 0.8129 1
] | 3.173 | 0.062 | 0.5616 | 0.0643 |
MP | Sc57Ir13 | data_[Sc114Ir26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [14.4078]
_cell_length_b [14.4078]
_cell_length_c [14.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Sc57Ir13]
_chemical_formula_sum '[Sc114 Ir26]'
_cell_volume [2990.8495]
_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 24 0.1116 0.1878 0.2975 1
Sc Sc1 24 0.2080 0.3854 0.3211 1
Sc Sc2 12 0.0000 0.1773 0.1074 1
Sc Sc3 12 0.0000 0.3927 0.3703 1
Sc Sc4 12 0.1029 0.5000 0.1733 1
Sc Sc5 12 0.3256 0.3909 0.5000 1
Sc Sc6 6 0.0000 0.0000 0.3736 1
Sc Sc7 6 0.0000 0.2274 0.5000 1
Sc Sc8 6 0.1388 0.5000 0.5000 1
Ir Ir9 12 0.0000 0.3330 0.2011 1
Ir Ir10 12 0.1684 0.2991 0.5000 1
Ir Ir11 1 0.0000 0.0000 0.0000 1
Ir Ir12 1 0.5000 0.5000 0.5000 1
] | 0.026 | 0.002 | 0.0225 | 0.0042 |
MP | Ca2SnN2 | data_[Ca16Sn8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.1296]
_cell_length_b [11.2782]
_cell_length_c [12.1304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2SnN2]
_chemical_formula_sum '[Ca16 Sn8 N16]'
_cell_volume [701.7723]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0393 0.6376 1
Ca Ca1 8 0.0000 0.1384 0.0458 1
Sn Sn2 8 0.0000 0.2429 0.8144 1
N N3 8 0.0000 0.0617 0.8594 1
N N4 8 0.0000 0.1512 0.4547 1
] | 0.024 | 0.0 | 0.0212 | 0.0 |
MP | SmTl2P2S7 | data_[Sm8Tl16P16S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0907]
_cell_length_b [6.7913]
_cell_length_c [18.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SmTl2P2S7]
_chemical_formula_sum '[Sm8 Tl16 P16 S56]'
_cell_volume [2545.8826]
_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
[
Sm Sm0 8 0.1548 0.0381 0.7352 1
Tl Tl1 8 0.0111 0.4754 0.3807 1
Tl Tl2 8 0.1823 0.0012 0.5261 1
P P3 8 0.0483 0.0221 0.8107 1
P P4 8 0.1669 0.4979 0.6375 1
S S5 8 0.0184 0.0193 0.8935 1
S S6 8 0.0995 0.2690 0.8127 1
S S7 8 0.1012 0.2185 0.3108 1
S S8 8 0.1015 0.2649 0.5845 1
S S9 8 0.1081 0.2527 0.1049 1
S S10 8 0.2204 0.4413 0.7627 1
S S11 8 0.2343 0.5135 0.5985 1
] | 2.134 | 0.0 | 0.4696 | 0.0 |
MP | Na2USiO6 | data_[Na32U16Si16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.8717]
_cell_length_b [12.8717]
_cell_length_c [14.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Na2USiO6]
_chemical_formula_sum '[Na32 U16 Si16 O96]'
_cell_volume [2322.2358]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1952 0.6952 0.5000 1
Na Na1 8 0.0000 0.0000 0.0000 1
Na Na2 8 0.0000 0.0000 0.2500 1
U U3 16 0.0000 0.2500 0.1250 1
Si Si4 16 0.0906 0.7500 0.8750 1
O O5 32 0.0181 0.7276 0.9695 1
O O6 32 0.0666 0.1191 0.6234 1
O O7 32 0.1512 0.1692 0.1024 1
] | 1.928 | 0.043 | 0.4471 | 0.0483 |
MP | CdBi12(Cl7O6)2 | data_[Cd2Bi24Cl28O24]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5147]
_cell_length_b [52.6819]
_cell_length_c [5.5144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CdBi12(Cl7O6)2]
_chemical_formula_sum '[Cd2 Bi24 Cl28 O24]'
_cell_volume [1602.0508]
_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 0.5000 1
Bi Bi1 4 0.0000 0.0794 0.0000 1
Bi Bi2 4 0.0000 0.1284 0.5000 1
Bi Bi3 4 0.0000 0.2257 0.0000 1
Bi Bi4 4 0.0000 0.2743 0.5000 1
Bi Bi5 4 0.0000 0.3722 0.0000 1
Bi Bi6 4 0.0000 0.4206 0.5000 1
Cl Cl7 4 0.0000 0.0520 0.5000 1
Cl Cl8 4 0.0000 0.1540 0.0000 1
Cl Cl9 4 0.0000 0.1995 0.5000 1
Cl Cl10 4 0.0000 0.3005 0.0000 1
Cl Cl11 4 0.0000 0.3460 0.5000 1
Cl Cl12 4 0.0000 0.4448 0.0000 1
Cl Cl13 2 0.0000 0.0000 0.0000 1
Cl Cl14 2 0.0000 0.5000 0.5000 1
O O15 16 0.2482 0.1038 0.2518 1
O O16 8 0.2500 0.2500 0.2500 1
] | 1.545 | 0.0 | 0.3998 | 0.0 |
MP | V2Cu5(HO3)4 | data_[V2Cu5H4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5210]
_cell_length_b [6.3039]
_cell_length_c [6.9461]
_cell_angle_alpha [93.5692]
_cell_angle_beta [90.5718]
_cell_angle_gamma [90.3545]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Cu5(HO3)4]
_chemical_formula_sum '[V2 Cu5 H4 O12]'
_cell_volume [241.2624]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4427 0.8087 0.6862 1
Cu Cu1 2 0.0036 0.8468 0.3382 1
Cu Cu2 2 0.4966 0.3169 0.8217 1
Cu Cu3 1 0.0000 0.5000 0.0000 1
H H4 2 0.2013 0.4738 0.3448 1
H H5 2 0.2093 0.1215 0.0093 1
O O6 2 0.1506 0.8835 0.5948 1
O O7 2 0.1658 0.2285 0.9152 1
O O8 2 0.1685 0.5825 0.2493 1
O O9 2 0.3753 0.2952 0.4910 1
O O10 2 0.3883 0.6130 0.8509 1
O O11 2 0.3935 0.9789 0.1956 1
] | 0.002 | 0.041 | 0.0029 | 0.0465 |
MP | RbV(CuS2)2 | data_[Rb4V4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.4898]
_cell_length_b [18.5544]
_cell_length_c [5.4258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [RbV(CuS2)2]
_chemical_formula_sum '[Rb4 V4 Cu8 S16]'
_cell_volume [754.0115]
_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 0.2500 0.1828 0.3585 1
V V1 4 0.2500 0.3939 0.1034 1
Cu Cu2 4 0.0000 0.0000 0.6188 1
Cu Cu3 4 0.2500 0.3959 0.6028 1
S S4 8 0.0104 0.3942 0.3374 1
S S5 4 0.2500 0.2996 0.8674 1
S S6 4 0.2500 0.4930 0.8702 1
] | 1.108 | 0.0 | 0.3338 | 0.0 |
MP | Cr4OF11 | data_[Cr8O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.3572]
_cell_length_b [5.0989]
_cell_length_c [8.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cr4OF11]
_chemical_formula_sum '[Cr8 O2 F22]'
_cell_volume [398.0277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1183 0.3769 0.3821 1
Cr Cr1 4 0.1264 0.8738 0.8738 1
O O2 2 0.0000 0.4989 0.5000 1
F F3 4 0.0002 0.0626 0.6878 1
F F4 4 0.0003 0.5638 0.1913 1
F F5 4 0.2475 0.2574 0.2532 1
F F6 4 0.2496 0.1826 0.5601 1
F F7 4 0.2496 0.6851 0.0606 1
F F8 2 0.0000 0.9968 0.0000 1
] | 0.942 | 0.036 | 0.3041 | 0.042 |
MP | Sr5B3O9F | data_[Sr20B12O36F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [Pnma]
_cell_length_a [7.3081]
_cell_length_b [14.2977]
_cell_length_c [9.8933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr5B3O9F]
_chemical_formula_sum '[Sr20 B12 O36 F4]'
_cell_volume [1033.7397]
_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 8 0.0281 0.1122 0.7459 1
Sr Sr1 8 0.2451 0.1198 0.1258 1
Sr Sr2 4 0.2111 0.7500 0.9815 1
B B3 8 0.1996 0.5387 0.9382 1
B B4 4 0.2177 0.7500 0.3899 1
O O5 8 0.0931 0.5895 0.8474 1
O O6 8 0.2206 0.5449 0.3964 1
O O7 8 0.2240 0.5698 0.0709 1
O O8 4 0.0565 0.7500 0.4633 1
O O9 4 0.1151 0.2500 0.9560 1
O O10 4 0.2150 0.7500 0.2486 1
F F11 4 0.1400 0.2500 0.2639 1
] | 4.175 | 0.003 | 0.6283 | 0.0058 |
MP | Li3V2P4(HO8)2 | data_[Li3V2P4H2O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8580]
_cell_length_b [7.5800]
_cell_length_c [8.0653]
_cell_angle_alpha [89.1622]
_cell_angle_beta [89.3855]
_cell_angle_gamma [75.2520]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V2P4(HO8)2]
_chemical_formula_sum '[Li3 V2 P4 H2 O16]'
_cell_volume [287.1733]
_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 0.3869 0.1556 0.8670 1
Li Li1 1 0.6048 0.8433 0.1330 1
Li Li2 1 0.9081 0.6437 0.6325 1
V V3 1 0.0001 0.4995 0.0048 1
V V4 1 0.4931 0.0035 0.4973 1
P P5 1 0.1301 0.7351 0.3519 1
P P6 1 0.3673 0.7696 0.8476 1
P P7 1 0.6328 0.2357 0.1563 1
P P8 1 0.8702 0.2627 0.6494 1
H H9 1 0.5145 0.4936 0.5049 1
H H10 1 0.9720 0.0113 0.0093 1
O O11 1 0.0185 0.6935 0.1840 1
O O12 1 0.1292 0.1443 0.5492 1
O O13 1 0.1513 0.6522 0.8271 1
O O14 1 0.2410 0.9498 0.9390 1
O O15 1 0.2569 0.5656 0.4575 1
O O16 1 0.3406 0.8603 0.3278 1
O O17 1 0.3771 0.3310 0.0481 1
O O18 1 0.4843 0.8134 0.6754 1
O O19 1 0.5423 0.1772 0.3278 1
O O20 1 0.6185 0.6627 0.9554 1
O O21 1 0.6510 0.1456 0.6713 1
O O22 1 0.7390 0.4437 0.5555 1
O O23 1 0.7592 0.0516 0.0590 1
O O24 1 0.8440 0.3522 0.1718 1
O O25 1 0.8660 0.8482 0.4557 1
O O26 1 0.9856 0.3102 0.8144 1
] | 0.734 | 0.0 | 0.2618 | 0.0 |
MP | LiAgO2 | data_[Li2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7751]
_cell_length_b [3.7685]
_cell_length_c [5.4011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAgO2]
_chemical_formula_sum '[Li2 Ag2 O4]'
_cell_volume [96.3096]
_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 0.5000 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
O O2 4 0.2474 0.1914 0.7513 1
] | 0.638 | 0.0 | 0.2399 | 0.0 |
MP | TlSn2I5 | data_[Tl4Sn8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.8754]
_cell_length_b [8.8754]
_cell_length_c [15.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlSn2I5]
_chemical_formula_sum '[Tl4 Sn8 I20]'
_cell_volume [1245.9811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Sn Sn1 8 0.1668 0.3332 0.5000 1
I I2 16 0.1608 0.3392 0.1364 1
I I3 4 0.0000 0.0000 0.0000 1
] | 1.545 | 0.028 | 0.3998 | 0.0345 |
MP | Na2Hf(HO)6 | data_[Na6Hf3H18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0943]
_cell_length_b [6.0943]
_cell_length_c [14.2427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na2Hf(HO)6]
_chemical_formula_sum '[Na6 Hf3 H18 O18]'
_cell_volume [458.1151]
_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
[
Na Na0 6 0.0000 0.0000 0.1648 1
Hf Hf1 3 -0.0000 0.0000 0.5000 1
H H2 18 0.0034 0.7113 0.6489 1
O O3 18 0.0012 0.2881 0.4195 1
] | 4.387 | 0.018 | 0.6405 | 0.0243 |
MP | Rb4NpS2ClO10 | data_[Rb8Np2S4Cl2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.7442]
_cell_length_b [4.6681]
_cell_length_c [16.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Rb4NpS2ClO10]
_chemical_formula_sum '[Rb8 Np2 S4 Cl2 O20]'
_cell_volume [732.3091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1647 0.2348 0.1055 1
Rb Rb1 4 0.4348 0.2295 0.8707 1
Np Np2 2 0.0000 0.2619 0.7500 1
S S3 4 0.1989 0.3444 0.4257 1
Cl Cl4 2 0.5000 0.2682 0.2500 1
O O5 4 0.0861 0.2282 0.3355 1
O O6 4 0.1422 0.2619 0.7157 1
O O7 4 0.1702 0.2584 0.5024 1
O O8 4 0.1836 0.3354 0.9129 1
O O9 4 0.3392 0.2553 0.4403 1
] | 0.133 | 0.0 | 0.0799 | 0.0 |
MP | SrGeN2 | data_[Sr16Ge16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4376]
_cell_length_b [10.8516]
_cell_length_c [16.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrGeN2]
_chemical_formula_sum '[Sr16 Ge16 N32]'
_cell_volume [954.5482]
_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
[
Sr Sr0 8 0.1548 0.7284 0.6872 1
Sr Sr1 8 0.2442 0.0123 0.0653 1
Ge Ge2 8 0.1836 0.7323 0.9373 1
Ge Ge3 8 0.2338 0.0150 0.3119 1
N N4 8 0.0969 0.0248 0.7136 1
N N5 8 0.1556 0.2219 0.5365 1
N N6 8 0.1900 0.0726 0.9100 1
N N7 8 0.2061 0.6822 0.3357 1
] | 2.459 | 0.0 | 0.5018 | 0.0 |
MP | VFe(PO4)2 | data_[V2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9127]
_cell_length_b [5.9167]
_cell_length_c [10.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [VFe(PO4)2]
_chemical_formula_sum '[V2 Fe2 P4 O16]'
_cell_volume [292.0662]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4770 0.2500 0.7716 1
Fe Fe1 2 0.0294 0.2500 0.2726 1
P P2 2 0.0858 0.7500 0.4038 1
P P3 2 0.4151 0.7500 0.9012 1
O O4 4 0.2342 0.5470 0.3301 1
O O5 4 0.2660 0.5482 0.8282 1
O O6 2 0.1446 0.7500 0.5525 1
O O7 2 0.2174 0.2500 0.6242 1
O O8 2 0.2782 0.2500 0.1232 1
O O9 2 0.3577 0.7500 0.0503 1
] | 1.394 | 0.035 | 0.3787 | 0.0411 |
MP | Ta12MoO33 | data_[Ta24Mo2O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [22.5877]
_cell_length_b [3.8604]
_cell_length_c [17.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ta12MoO33]
_chemical_formula_sum '[Ta24 Mo2 O66]'
_cell_volume [1307.4339]
_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 4 0.0350 0.9998 0.7861 1
Ta Ta1 4 0.0832 0.0000 0.1197 1
Ta Ta2 4 0.1304 0.5025 0.7323 1
Ta Ta3 4 0.1336 0.9975 0.4547 1
Ta Ta4 4 0.2017 0.0000 0.0265 1
Ta Ta5 4 0.2466 0.5003 0.6367 1
Mo Mo6 2 0.0000 0.2490 0.5000 1
O O7 4 0.0256 0.9999 0.1756 1
O O8 4 0.0337 0.5022 0.5991 1
O O9 4 0.0487 0.0002 0.3443 1
O O10 4 0.0501 0.4999 0.7697 1
O O11 4 0.0725 0.9979 0.5141 1
O O12 4 0.0905 0.5000 0.1311 1
O O13 4 0.1063 0.0004 0.7311 1
O O14 4 0.1216 0.9999 0.9031 1
O O15 4 0.1471 0.0000 0.0739 1
O O16 4 0.1485 0.4998 0.4894 1
O O17 4 0.1764 0.0001 0.2496 1
O O18 4 0.1781 0.4998 0.6745 1
O O19 4 0.1964 0.0009 0.4171 1
O O20 4 0.2079 0.4992 0.8492 1
O O21 4 0.2217 0.4999 0.0189 1
O O22 4 0.2228 0.0002 0.6011 1
O O23 2 0.0000 0.0000 0.0000 1
] | 2.259 | 0.0 | 0.4824 | 0.0 |
MP | Li2CrSn(PO4)2 | data_[Li4Cr2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8410]
_cell_length_b [6.6914]
_cell_length_c [10.7321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CrSn(PO4)2]
_chemical_formula_sum '[Li4 Cr2 Sn2 P4 O16]'
_cell_volume [346.9890]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.5000 0.0000 0.5000 1
Cr Cr2 2 0.4450 0.2500 0.7872 1
Sn Sn3 2 0.0407 0.2500 0.2823 1
P P4 2 0.1167 0.7500 0.4028 1
P P5 2 0.4279 0.7500 0.9239 1
O O6 4 0.2489 0.5648 0.3418 1
O O7 4 0.3072 0.5622 0.8504 1
O O8 2 0.2047 0.2500 0.6136 1
O O9 2 0.2299 0.7500 0.5428 1
O O10 2 0.2537 0.2500 0.0602 1
O O11 2 0.2955 0.7500 0.0542 1
] | 2.127 | 0.065 | 0.4688 | 0.0667 |
MP | Na3BrCl2 | data_[Na3Br1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1137]
_cell_length_b [4.1137]
_cell_length_c [10.0845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na3BrCl2]
_chemical_formula_sum '[Na3 Br1 Cl2]'
_cell_volume [147.7915]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.1754 1
Na Na1 1 0.0000 0.0000 0.5000 1
Br Br2 1 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.3333 0.6667 0.6634 1
] | 4.15 | 0.004 | 0.6268 | 0.0073 |
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