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 | TcH4NO4 | data_[Tc4H16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
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 [I4_1/a]
_cell_length_a [6.2580]
_cell_length_b [6.2580]
_cell_length_c [12.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TcH4NO4]
_chemical_formula_sum '[Tc4 H16 N4 O16]'
_cell_volume [487.4051]
_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
[
Tc Tc0 4 0.0000 0.0000 0.5000 1
H H1 16 0.0238 0.8683 0.9507 1
N N2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1000 0.7047 0.8305 1
] | 2.968 | 0.03 | 0.5457 | 0.0364 |
MP | Y2Si2O7 | data_[Y8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6717]
_cell_length_b [6.7132]
_cell_length_c [12.1872]
_cell_angle_alpha [94.4880]
_cell_angle_beta [91.2150]
_cell_angle_gamma [91.8825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2Si2O7]
_chemical_formula_sum '[Y8 Si8 O28]'
_cell_volume [543.7253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0516 0.3297 0.1151 1
Y Y1 2 0.1161 0.0922 0.3569 1
Y Y2 2 0.3293 0.8277 0.1082 1
Y Y3 2 0.3697 0.2170 0.6335 1
Si Si4 2 0.1443 0.6279 0.3796 1
Si Si5 2 0.1545 0.1471 0.8846 1
Si Si6 2 0.3781 0.7252 0.5942 1
Si Si7 2 0.4864 0.6646 0.8242 1
O O8 2 0.0012 0.6693 0.0813 1
O O9 2 0.0017 0.9827 0.8157 1
O O10 2 0.0381 0.2277 0.5778 1
O O11 2 0.0758 0.4183 0.3112 1
O O12 2 0.2278 0.9036 0.6234 1
O O13 2 0.2346 0.0852 0.0039 1
O O14 2 0.2860 0.5765 0.4884 1
O O15 2 0.2875 0.7837 0.3130 1
O O16 2 0.2986 0.7032 0.9049 1
O O17 2 0.3461 0.2103 0.8138 1
O O18 2 0.3564 0.4899 0.1273 1
O O19 2 0.3844 0.1380 0.2106 1
O O20 2 0.4009 0.5681 0.6935 1
O O21 2 0.4130 0.1738 0.4469 1
] | 4.935 | 0.036 | 0.6699 | 0.042 |
MP | LiNiOF | data_[Li3Ni3O3F3]
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 [P4/mmm]
_cell_length_a [2.9529]
_cell_length_b [2.9529]
_cell_length_c [12.6385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiNiOF]
_chemical_formula_sum '[Li3 Ni3 O3 F3]'
_cell_volume [110.2046]
_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 2 0.5000 0.5000 0.3343 1
Li Li1 1 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.1663 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
O O4 2 0.5000 0.5000 0.1689 1
O O5 1 0.0000 0.0000 0.0000 1
F F6 2 0.0000 0.0000 0.3393 1
F F7 1 0.5000 0.5000 0.5000 1
] | 2.36 | 0.046 | 0.4923 | 0.0509 |
MP | BaMnPClO4F | data_[Ba4Mn4P4Cl4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3461]
_cell_length_b [8.7103]
_cell_length_c [9.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMnPClO4F]
_chemical_formula_sum '[Ba4 Mn4 P4 Cl4 O16 F4]'
_cell_volume [552.8962]
_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 0.0420 0.2317 0.8846 1
Mn Mn1 4 0.3887 0.0014 0.2260 1
P P2 4 0.4473 0.7486 0.4879 1
Cl Cl3 4 0.2324 0.0338 0.6725 1
O O4 4 0.3131 0.6551 0.8561 1
O O5 4 0.3162 0.6540 0.5593 1
O O6 4 0.4112 0.1515 0.3880 1
O O7 4 0.4170 0.1463 0.0712 1
F F8 4 0.0917 0.0698 0.1558 1
] | 2.46 | 0.0 | 0.5018 | 0.0 |
MP | Li4TiMn2Ni3(PO4)6 | data_[Li4Ti1Mn2Ni3P6O24]
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
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 [P1]
_cell_length_a [8.5065]
_cell_length_b [8.5880]
_cell_length_c [8.5985]
_cell_angle_alpha [61.7579]
_cell_angle_beta [62.0989]
_cell_angle_gamma [61.9871]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiMn2Ni3(PO4)6]
_chemical_formula_sum '[Li4 Ti1 Mn2 Ni3 P6 O24]'
_cell_volume [463.5223]
_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 0.1487 0.7061 0.3517 1
Li Li1 1 0.2521 0.6469 0.8482 1
Li Li2 1 0.3518 0.1484 0.7084 1
Li Li3 1 0.7080 0.3501 0.1503 1
Ti Ti4 1 0.1479 0.1490 0.1546 1
Mn Mn5 1 0.5121 0.4993 0.4950 1
Mn Mn6 1 0.9832 0.0029 0.9978 1
Ni Ni7 1 0.3552 0.3500 0.3535 1
Ni Ni8 1 0.6437 0.6479 0.6439 1
Ni Ni9 1 0.8557 0.8533 0.8510 1
P P10 1 0.0506 0.4568 0.7556 1
P P11 1 0.2526 0.9535 0.5542 1
P P12 1 0.4472 0.7524 0.0409 1
P P13 1 0.5525 0.2516 0.9541 1
P P14 1 0.7545 0.0420 0.4553 1
P P15 1 0.9534 0.5526 0.2552 1
O O16 1 0.0119 0.3821 0.1913 1
O O17 1 0.0399 0.6025 0.8164 1
O O18 1 0.0787 0.2542 0.9117 1
O O19 1 0.0993 0.9260 0.7467 1
O O20 1 0.1054 0.5222 0.3231 1
O O21 1 0.1847 0.0113 0.3878 1
O O22 1 0.2447 0.4282 0.5951 1
O O23 1 0.2469 0.9086 0.0851 1
O O24 1 0.3173 0.1046 0.5269 1
O O25 1 0.3833 0.1810 0.0190 1
O O26 1 0.4016 0.7585 0.5617 1
O O27 1 0.4349 0.5927 0.2365 1
O O28 1 0.4490 0.7010 0.8920 1
O O29 1 0.5298 0.3119 0.1065 1
O O30 1 0.5323 0.4163 0.7727 1
O O31 1 0.5963 0.2397 0.4335 1
O O32 1 0.6088 0.8133 0.9890 1
O O33 1 0.6985 0.8882 0.4778 1
O O34 1 0.7407 0.0965 0.9250 1
O O35 1 0.7620 0.5581 0.4059 1
O O36 1 0.8253 0.0069 0.6028 1
O O37 1 0.8824 0.4962 0.7095 1
O O38 1 0.9077 0.0808 0.2508 1
O O39 1 0.9493 0.7334 0.0864 1
] | 2.263 | 0.073 | 0.4828 | 0.0729 |
MP | V8CuO20 | data_[V24Cu3O60]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5036]
_cell_length_b [11.0445]
_cell_length_c [12.0199]
_cell_angle_alpha [66.2609]
_cell_angle_beta [85.2140]
_cell_angle_gamma [75.4473]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V8CuO20]
_chemical_formula_sum '[V24 Cu3 O60]'
_cell_volume [1117.6093]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0845 0.1162 0.0253 1
V V1 1 0.0984 0.5951 0.7398 1
V V2 1 0.1209 0.0985 0.4535 1
V V3 1 0.1314 0.9062 0.2970 1
V V4 1 0.1553 0.4087 0.0122 1
V V5 1 0.1661 0.8758 0.7231 1
V V6 1 0.3291 0.1151 0.7759 1
V V7 1 0.3429 0.5929 0.4857 1
V V8 1 0.3692 0.0997 0.2011 1
V V9 1 0.3790 0.8983 0.0503 1
V V10 1 0.4031 0.4053 0.7591 1
V V11 1 0.4183 0.8819 0.4754 1
V V12 1 0.5819 0.1206 0.5254 1
V V13 1 0.5925 0.5907 0.2388 1
V V14 1 0.6192 0.1013 0.9520 1
V V15 1 0.6329 0.9081 0.7996 1
V V16 1 0.6561 0.4060 0.5125 1
V V17 1 0.6671 0.8835 0.2231 1
V V18 1 0.8335 0.1178 0.2759 1
V V19 1 0.8427 0.5919 0.9872 1
V V20 1 0.8702 0.0920 0.7042 1
V V21 1 0.8814 0.9025 0.5455 1
V V22 1 0.9009 0.4041 0.2600 1
V V23 1 0.9168 0.8820 0.9747 1
Cu Cu24 1 0.0260 0.6345 0.2856 1
Cu Cu25 1 0.5151 0.6419 0.7850 1
Cu Cu26 1 0.9810 0.3633 0.7140 1
O O27 1 0.0008 0.0828 0.1844 1
O O28 1 0.0022 0.7302 0.0704 1
O O29 1 0.0070 0.9465 0.4200 1
O O30 1 0.0111 0.4636 0.3136 1
O O31 1 0.0189 0.5768 0.8971 1
O O32 1 0.0357 0.7796 0.6664 1
O O33 1 0.0611 0.7920 0.2783 1
O O34 1 0.1886 0.2096 0.4697 1
O O35 1 0.2158 0.2206 0.0849 1
O O36 1 0.2298 0.2712 0.6994 1
O O37 1 0.2299 0.5435 0.4295 1
O O38 1 0.2319 0.4277 0.8540 1
O O39 1 0.2406 0.0474 0.3325 1
O O40 1 0.2504 0.0045 0.7488 1
O O41 1 0.2520 0.0760 0.9370 1
O O42 1 0.2529 0.9246 0.5591 1
O O43 1 0.2614 0.9511 0.1606 1
O O44 1 0.2626 0.4611 0.0675 1
O O45 1 0.2669 0.5733 0.6459 1
O O46 1 0.2753 0.7246 0.8007 1
O O47 1 0.2903 0.7755 0.4174 1
O O48 1 0.3103 0.7901 0.0299 1
O O49 1 0.4365 0.2072 0.2232 1
O O50 1 0.4642 0.2214 0.8362 1
O O51 1 0.4796 0.4244 0.6039 1
O O52 1 0.4838 0.5396 0.1839 1
O O53 1 0.4883 0.2696 0.4394 1
O O54 1 0.4938 0.0515 0.0861 1
O O55 1 0.4992 0.9197 0.3145 1
O O56 1 0.5026 0.9998 0.4991 1
O O57 1 0.5034 0.0802 0.6843 1
O O58 1 0.5038 0.7304 0.5717 1
O O59 1 0.5040 0.9510 0.9128 1
O O60 1 0.5129 0.4652 0.8126 1
O O61 1 0.5195 0.5735 0.3962 1
O O62 1 0.5359 0.7792 0.1641 1
O O63 1 0.5664 0.7941 0.7779 1
O O64 1 0.6910 0.2099 0.9685 1
O O65 1 0.7112 0.2228 0.5811 1
O O66 1 0.7313 0.4241 0.3525 1
O O67 1 0.7325 0.5435 0.9278 1
O O68 1 0.7344 0.0461 0.8391 1
O O69 1 0.7426 0.2697 0.1921 1
O O70 1 0.7455 0.9238 0.0649 1
O O71 1 0.7496 0.0003 0.2500 1
O O72 1 0.7526 0.0787 0.4361 1
O O73 1 0.7635 0.9525 0.6684 1
O O74 1 0.7669 0.5716 0.1447 1
O O75 1 0.7676 0.4570 0.5686 1
O O76 1 0.7683 0.7311 0.3015 1
O O77 1 0.7838 0.7795 0.9175 1
O O78 1 0.8114 0.7916 0.5308 1
O O79 1 0.9364 0.2084 0.7233 1
O O80 1 0.9655 0.2189 0.3343 1
O O81 1 0.9789 0.4239 0.1024 1
O O82 1 0.9867 0.5368 0.6865 1
O O83 1 0.9981 0.0485 0.5830 1
O O84 1 0.9983 0.0009 0.0018 1
O O85 1 0.9984 0.9170 0.8223 1
O O86 1 0.9996 0.2691 0.9308 1
] | 0.526 | 0.033 | 0.212 | 0.0392 |
MP | Mg8SiW9O49 | data_[Mg32Si4W36O196]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.7199]
_cell_length_b [23.4846]
_cell_length_c [14.3827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mg8SiW9O49]
_chemical_formula_sum '[Mg32 Si4 W36 O196]'
_cell_volume [4634.1733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0001 0.3336 0.5893 1
Mg Mg1 4 0.0006 0.2313 0.4404 1
Mg Mg2 4 0.0011 0.4095 0.7948 1
Mg Mg3 4 0.0029 0.0010 0.0704 1
Mg Mg4 4 0.1111 0.2958 0.7968 1
Mg Mg5 4 0.1524 0.3834 0.4397 1
Mg Mg6 4 0.3470 0.1163 0.9398 1
Mg Mg7 4 0.3886 0.2037 0.2963 1
Si Si8 4 0.0006 0.3336 0.9887 1
W W9 4 0.1283 0.2001 0.9953 1
W W10 4 0.1352 0.4642 0.9942 1
W W11 4 0.1430 0.3791 0.1879 1
W W12 4 0.2363 0.1626 0.4921 1
W W13 4 0.2643 0.3359 0.9937 1
W W14 4 0.3586 0.1210 0.6877 1
W W15 4 0.3651 0.0362 0.4926 1
W W16 4 0.3709 0.2993 0.4948 1
W W17 4 0.4991 0.2596 0.6880 1
O O18 4 0.0000 0.3882 0.4768 1
O O19 4 0.0002 0.3336 0.8757 1
O O20 4 0.0009 0.4755 0.0277 1
O O21 4 0.0011 0.3957 0.2013 1
O O22 4 0.0018 0.4949 0.7235 1
O O23 4 0.0064 0.0849 0.0650 1
O O24 4 0.0145 0.0554 0.4606 1
O O25 4 0.0778 0.0352 0.9552 1
O O26 4 0.0815 0.3060 0.4774 1
O O27 4 0.0821 0.3611 0.6989 1
O O28 4 0.0941 0.3027 0.1993 1
O O29 4 0.0997 0.1957 0.1333 1
O O30 4 0.0999 0.3665 0.0293 1
O O31 4 0.1037 0.4459 0.8751 1
O O32 4 0.1079 0.0552 0.5888 1
O O33 4 0.1103 0.1807 0.4833 1
O O34 4 0.1161 0.2256 0.8768 1
O O35 4 0.1559 0.4528 0.1333 1
O O36 4 0.1718 0.4630 0.4863 1
O O37 4 0.1789 0.3916 0.3055 1
O O38 4 0.2133 0.2624 0.0287 1
O O39 4 0.2178 0.1452 0.9867 1
O O40 4 0.2198 0.3286 0.8754 1
O O41 4 0.2259 0.2557 0.7221 1
O O42 4 0.2424 0.0786 0.4809 1
O O43 4 0.2428 0.1469 0.6316 1
O O44 4 0.2593 0.3531 0.1323 1
O O45 4 0.2612 0.4211 0.9810 1
O O46 4 0.2715 0.2439 0.2247 1
O O47 4 0.2800 0.1715 0.3739 1
O O48 4 0.2818 0.3545 0.4860 1
O O49 4 0.2873 0.2370 0.5276 1
O O50 4 0.3229 0.1082 0.8051 1
O O51 4 0.3278 0.0366 0.9856 1
O O52 4 0.3471 0.0472 0.6329 1
O O53 4 0.3682 0.4669 0.0735 1
O O54 4 0.3837 0.2744 0.3758 1
O O55 4 0.3906 0.3184 0.9847 1
O O56 4 0.4001 0.0530 0.3738 1
O O57 4 0.4004 0.3051 0.6326 1
O O58 4 0.4019 0.1333 0.5292 1
O O59 4 0.4033 0.4740 0.4659 1
O O60 4 0.4054 0.1978 0.6998 1
O O61 4 0.4184 0.1939 0.9771 1
O O62 4 0.4185 0.1383 0.1985 1
O O63 4 0.4995 0.2215 0.1987 1
O O64 4 0.4996 0.2836 0.8056 1
O O65 4 0.4997 0.3410 0.4806 1
O O66 4 0.4999 0.2328 0.5299 1
] | 0.138 | 0.4 | 0.0822 | 0.2548 |
MP | K2NdCuCl6 | data_[K8Nd4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5230]
_cell_length_b [10.5230]
_cell_length_c [10.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NdCuCl6]
_chemical_formula_sum '[K8 Nd4 Cu4 Cl24]'
_cell_volume [1165.2615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2587 1
] | 2.426 | 0.095 | 0.4986 | 0.0893 |
MP | Sr2SnO4 | data_[Sr8Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.8179]
_cell_length_b [5.8841]
_cell_length_c [12.6354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Sr2SnO4]
_chemical_formula_sum '[Sr8 Sn4 O16]'
_cell_volume [432.5454]
_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 0.0080 0.0116 0.3529 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0124 0.0491 0.8366 1
O O3 4 0.2500 0.2500 0.0218 1
O O4 4 0.2500 0.7500 0.4856 1
] | 2.682 | 0.001 | 0.5219 | 0.0024 |
MP | K6Sn2Se7 | data_[K48Sn16Se56]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.3598]
_cell_length_b [12.5740]
_cell_length_c [20.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K6Sn2Se7]
_chemical_formula_sum '[K48 Sn16 Se56]'
_cell_volume [4273.4406]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0099 0.2203 0.1295 1
K K1 4 0.0302 0.5028 0.7668 1
K K2 4 0.1238 0.6148 0.5541 1
K K3 4 0.1363 0.5278 0.0326 1
K K4 4 0.1931 0.1735 0.0230 1
K K5 4 0.2194 0.5500 0.3480 1
K K6 4 0.2551 0.6625 0.7592 1
K K7 4 0.3503 0.0498 0.6853 1
K K8 4 0.3603 0.0603 0.4214 1
K K9 4 0.3752 0.0785 0.1696 1
K K10 4 0.4336 0.1090 0.9467 1
K K11 4 0.4544 0.7310 0.1953 1
Sn Sn12 4 0.0359 0.2270 0.8724 1
Sn Sn13 4 0.2148 0.2356 0.2566 1
Sn Sn14 4 0.3019 0.7427 0.5089 1
Sn Sn15 4 0.4828 0.7157 0.8933 1
Se Se16 4 0.0179 0.1822 0.4812 1
Se Se17 4 0.0604 0.0315 0.9032 1
Se Se18 4 0.0680 0.7402 0.2347 1
Se Se19 4 0.1531 0.0953 0.7010 1
Se Se20 4 0.1687 0.1757 0.3678 1
Se Se21 4 0.1818 0.0733 0.1791 1
Se Se22 4 0.1971 0.6945 0.9078 1
Se Se23 4 0.2708 0.6892 0.1200 1
Se Se24 4 0.3181 0.5420 0.5176 1
Se Se25 4 0.3623 0.2410 0.8026 1
Se Se26 4 0.3686 0.2173 0.5585 1
Se Se27 4 0.4281 0.6090 0.3403 1
Se Se28 4 0.4399 0.6681 0.0089 1
Se Se29 4 0.4449 0.5655 0.8080 1
] | 1.911 | 0.0 | 0.4451 | 0.0 |
MP | K2ThF6 | data_[K4Th2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2107]
_cell_length_b [6.1928]
_cell_length_c [12.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2ThF6]
_chemical_formula_sum '[K4 Th2 F12]'
_cell_volume [330.2307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3302 1
Th Th1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.2260 0.1420 1
F F3 4 0.0000 0.2957 0.5000 1
] | 6.585 | 0.018 | 0.7427 | 0.0243 |
MP | Li2V2(PO4)3 | data_[Li8V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6523]
_cell_length_b [8.7234]
_cell_length_c [12.1882]
_cell_angle_alpha [90.1020]
_cell_angle_beta [90.0266]
_cell_angle_gamma [90.5863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V2(PO4)3]
_chemical_formula_sum '[Li8 V8 P12 O48]'
_cell_volume [919.8903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0378 0.4133 0.2796 1
Li Li1 1 0.0800 0.0892 0.7020 1
Li Li2 1 0.2177 0.7744 0.1811 1
Li Li3 1 0.2180 0.7234 0.8205 1
Li Li4 1 0.3062 0.2658 0.3123 1
Li Li5 1 0.7118 0.7287 0.6833 1
Li Li6 1 0.7143 0.7742 0.3178 1
Li Li7 1 0.7751 0.2266 0.8191 1
V V8 1 0.2458 0.9573 0.3874 1
V V9 1 0.2512 0.5320 0.6170 1
V V10 1 0.2559 0.4617 0.1105 1
V V11 1 0.2578 0.0419 0.8854 1
V V12 1 0.7420 0.4585 0.3826 1
V V13 1 0.7455 0.0404 0.6137 1
V V14 1 0.7472 0.5408 0.8884 1
V V15 1 0.7491 0.9705 0.1156 1
P P16 1 0.0439 0.2515 0.4971 1
P P17 1 0.1009 0.3942 0.8521 1
P P18 1 0.1058 0.1005 0.1478 1
P P19 1 0.3882 0.6044 0.3564 1
P P20 1 0.3883 0.8933 0.6462 1
P P21 1 0.4654 0.7509 0.0010 1
P P22 1 0.5415 0.2507 0.0021 1
P P23 1 0.6041 0.1025 0.3526 1
P P24 1 0.6053 0.3995 0.6474 1
P P25 1 0.8927 0.6086 0.1456 1
P P26 1 0.8951 0.8973 0.8562 1
P P27 1 0.9612 0.7479 0.5026 1
O O28 1 0.0620 0.8582 0.4302 1
O O29 1 0.0663 0.6441 0.5707 1
O O30 1 0.0718 0.6033 0.1563 1
O O31 1 0.0735 0.8955 0.8450 1
O O32 1 0.1390 0.2281 0.8202 1
O O33 1 0.1433 0.3476 0.5768 1
O O34 1 0.1491 0.2665 0.1851 1
O O35 1 0.1556 0.4372 0.9672 1
O O36 1 0.1557 0.1607 0.4205 1
O O37 1 0.1610 0.0664 0.0328 1
O O38 1 0.1728 0.5132 0.7713 1
O O39 1 0.1760 0.9829 0.2293 1
O O40 1 0.3051 0.0088 0.7221 1
O O41 1 0.3061 0.4839 0.2803 1
O O42 1 0.3290 0.7670 0.3234 1
O O43 1 0.3350 0.7282 0.6784 1
O O44 1 0.3395 0.9296 0.5273 1
O O45 1 0.3427 0.5661 0.4741 1
O O46 1 0.3612 0.8362 0.9208 1
O O47 1 0.3622 0.6627 0.0832 1
O O48 1 0.4239 0.0818 0.3436 1
O O49 1 0.4266 0.4155 0.6555 1
O O50 1 0.4460 0.3528 0.0765 1
O O51 1 0.4471 0.1485 0.9241 1
O O52 1 0.5642 0.6056 0.3393 1
O O53 1 0.5646 0.6412 0.9304 1
O O54 1 0.5654 0.8999 0.6595 1
O O55 1 0.5708 0.8563 0.0714 1
O O56 1 0.6385 0.2697 0.3242 1
O O57 1 0.6455 0.1531 0.0771 1
O O58 1 0.6509 0.3444 0.9245 1
O O59 1 0.6541 0.2360 0.6808 1
O O60 1 0.6562 0.0565 0.4672 1
O O61 1 0.6578 0.4397 0.5318 1
O O62 1 0.6752 0.9855 0.2705 1
O O63 1 0.6759 0.5180 0.7306 1
O O64 1 0.8315 0.4886 0.2283 1
O O65 1 0.8337 0.7351 0.8231 1
O O66 1 0.8366 0.7713 0.1766 1
O O67 1 0.8367 0.0207 0.7736 1
O O68 1 0.8427 0.5671 0.0279 1
O O69 1 0.8427 0.9400 0.9716 1
O O70 1 0.8547 0.6614 0.4215 1
O O71 1 0.8585 0.8394 0.5826 1
O O72 1 0.9206 0.4094 0.8442 1
O O73 1 0.9271 0.0827 0.1563 1
O O74 1 0.9479 0.3506 0.4190 1
O O75 1 0.9509 0.1430 0.5724 1
] | 0.87 | 0.007 | 0.2902 | 0.0115 |
MP | Na3PO4 | data_[Na6P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5191]
_cell_length_b [6.9441]
_cell_length_c [5.8641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na3PO4]
_chemical_formula_sum '[Na6 P2 O8]'
_cell_volume [224.7142]
_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 0.0006 0.2536 0.5644 1
Na Na1 2 0.4911 0.2470 0.9425 1
Na Na2 1 0.4997 0.5000 0.4167 1
Na Na3 1 0.9848 0.0000 0.0884 1
P P4 1 0.5033 0.0000 0.4351 1
P P5 1 0.9977 0.5000 0.0706 1
O O6 2 0.4169 0.1852 0.5624 1
O O7 2 0.9056 0.3158 0.9414 1
O O8 1 0.2800 0.5000 0.0789 1
O O9 1 0.3968 0.0000 0.1861 1
O O10 1 0.7861 0.0000 0.4261 1
O O11 1 0.8999 0.5000 0.3192 1
] | 3.919 | 0.0 | 0.6127 | 0.0 |
MP | K2TlAsI6 | data_[K8Tl4As4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.2880]
_cell_length_b [12.2880]
_cell_length_c [12.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TlAsI6]
_chemical_formula_sum '[K8 Tl4 As4 I24]'
_cell_volume [1855.4150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2340 1
] | 0.861 | 0.073 | 0.2884 | 0.0729 |
MP | CdHgC4(SN)4 | data_[Cd2Hg2C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.7204]
_cell_length_b [11.7204]
_cell_length_c [4.5294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CdHgC4(SN)4]
_chemical_formula_sum '[Cd2 Hg2 C8 S8 N8]'
_cell_volume [622.1880]
_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 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
C C2 8 0.0792 0.2654 0.8712 1
S S3 8 0.1212 0.1493 0.7015 1
N N4 8 0.0508 0.3509 0.9867 1
] | 2.206 | 0.176 | 0.477 | 0.142 |
MP | Mg3P4H28(NO12)2 | data_[Mg3P4H28N2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7611]
_cell_length_b [7.7436]
_cell_length_c [10.7604]
_cell_angle_alpha [104.6507]
_cell_angle_beta [96.9319]
_cell_angle_gamma [97.9169]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3P4H28(NO12)2]
_chemical_formula_sum '[Mg3 P4 H28 N2 O24]'
_cell_volume [532.6963]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3401 0.7591 0.5969 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
P P2 2 0.2044 0.3048 0.4727 1
P P3 2 0.2491 0.6657 0.8720 1
H H4 2 0.0132 0.7759 0.7171 1
H H5 2 0.1016 0.8130 0.4099 1
H H6 2 0.1559 0.3874 0.7345 1
H H7 2 0.1783 0.4382 0.1813 1
H H8 2 0.1783 0.2721 0.9066 1
H H9 2 0.2693 0.0546 0.2317 1
H H10 2 0.2929 0.8847 0.1152 1
H H11 2 0.2957 0.9585 0.4157 1
H H12 2 0.3019 0.1150 0.6553 1
H H13 2 0.3073 0.6285 0.2895 1
H H14 2 0.3208 0.0567 0.7835 1
H H15 2 0.3431 0.5829 0.1315 1
H H16 2 0.3732 0.2189 0.9739 1
H H17 2 0.4291 0.4524 0.2278 1
N N18 2 0.3161 0.5262 0.2077 1
O O19 2 0.0133 0.7711 0.6222 1
O O20 2 0.0685 0.7702 0.8710 1
O O21 2 0.1499 0.4531 0.8302 1
O O22 2 0.1623 0.2616 0.6007 1
O O23 2 0.2024 0.9710 0.1472 1
O O24 2 0.2256 0.1732 0.9385 1
O O25 2 0.2523 0.8332 0.4229 1
O O26 2 0.2648 0.5036 0.4833 1
O O27 2 0.3521 0.1873 0.4082 1
O O28 2 0.3716 0.0360 0.6997 1
O O29 2 0.3717 0.7094 0.0092 1
O O30 2 0.3821 0.6946 0.7706 1
] | 5.067 | 0.004 | 0.6765 | 0.0073 |
MP | PdN2 | data_[Pd4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.1366]
_cell_length_b [5.1366]
_cell_length_c [5.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [PdN2]
_chemical_formula_sum '[Pd4 N8]'
_cell_volume [135.5252]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1
N N1 8 0.0682 0.5682 0.9318 1
] | 0.6 | 0.237 | 0.2308 | 0.1765 |
MP | Ca(AuO2)2 | data_[Ca4Au8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.1050]
_cell_length_b [6.1050]
_cell_length_c [10.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ca(AuO2)2]
_chemical_formula_sum '[Ca4 Au8 O16]'
_cell_volume [380.9872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Au Au1 8 0.0000 0.2500 0.6250 1
O O2 16 0.1589 0.2047 0.7990 1
] | 1.662 | 0.0 | 0.4151 | 0.0 |
MP | KTeOF3 | data_[K8Te8O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [10.3131]
_cell_length_b [10.3131]
_cell_length_c [8.0429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [KTeOF3]
_chemical_formula_sum '[K8 Te8 O8 F24]'
_cell_volume [855.4367]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.7500 1
K K1 2 0.0000 0.0000 0.0000 1
K K2 2 0.0000 0.0000 0.5000 1
Te Te3 8 0.1331 0.6566 0.7903 1
O O4 8 0.2215 0.2462 0.0985 1
F F5 8 0.0055 0.8154 0.7633 1
F F6 8 0.0138 0.2390 0.3533 1
F F7 8 0.0616 0.6400 0.0262 1
] | 4.255 | 0.0 | 0.633 | 0.0 |
MP | K3Al(PO4)2 | data_[K36Al12P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
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 [20.5543]
_cell_length_b [9.9595]
_cell_length_c [13.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Al(PO4)2]
_chemical_formula_sum '[K36 Al12 P24 O96]'
_cell_volume [2756.0929]
_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
[
K K0 4 0.0544 0.6763 0.1067 1
K K1 4 0.0586 0.5604 0.7930 1
K K2 4 0.1170 0.2013 0.7667 1
K K3 4 0.2130 0.6626 0.4274 1
K K4 4 0.2337 0.5723 0.1603 1
K K5 4 0.2878 0.1713 0.0792 1
K K6 4 0.3705 0.6575 0.7435 1
K K7 4 0.4201 0.0519 0.6786 1
K K8 4 0.4485 0.1647 0.4245 1
Al Al9 4 0.0894 0.0754 0.0284 1
Al Al10 4 0.2485 0.0637 0.3892 1
Al Al11 4 0.4046 0.5634 0.4449 1
P P12 4 0.0434 0.6468 0.3931 1
P P13 4 0.1345 0.1415 0.5099 1
P P14 4 0.1873 0.5795 0.6917 1
P P15 4 0.2982 0.1504 0.8347 1
P P16 4 0.3566 0.6526 0.9912 1
P P17 4 0.4661 0.0864 0.1399 1
O O18 4 0.0113 0.6636 0.2845 1
O O19 4 0.0116 0.1407 0.0396 1
O O20 4 0.0798 0.5035 0.4093 1
O O21 4 0.0821 0.1410 0.4157 1
O O22 4 0.0922 0.7429 0.9342 1
O O23 4 0.1179 0.5424 0.6233 1
O O24 4 0.1196 0.0592 0.5968 1
O O25 4 0.1485 0.2064 0.0446 1
O O26 4 0.1781 0.7161 0.7376 1
O O27 4 0.1939 0.0345 0.2758 1
O O28 4 0.2043 0.0937 0.4864 1
O O29 4 0.2351 0.0805 0.8509 1
O O30 4 0.2438 0.5693 0.6344 1
O O31 4 0.2985 0.5782 0.9187 1
O O32 4 0.3014 0.2014 0.3799 1
O O33 4 0.3083 0.1537 0.7276 1
O O34 4 0.3411 0.6588 0.0957 1
O O35 4 0.3506 0.7016 0.4419 1
O O36 4 0.3607 0.0821 0.9014 1
O O37 4 0.4228 0.5884 0.9847 1
O O38 4 0.4291 0.2114 0.0968 1
O O39 4 0.4453 0.5400 0.5688 1
O O40 4 0.4566 0.6029 0.3592 1
O O41 4 0.4572 0.0481 0.2444 1
] | 4.525 | 0.0 | 0.6482 | 0.0 |
MP | B8P2H18IrC8Cl | data_[B64P16H144Ir8C64Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1429]
_cell_length_b [16.9586]
_cell_length_c [25.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B8P2H18IrC8Cl]
_chemical_formula_sum '[B64 P16 H144 Ir8 C64 Cl8]'
_cell_volume [4384.3301]
_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
[
B B0 4 0.0967 0.5628 0.6253 1
B B1 4 0.1349 0.6456 0.6642 1
B B2 4 0.1468 0.5958 0.5605 1
B B3 4 0.2448 0.5369 0.5954 1
B B4 4 0.2535 0.5776 0.6569 1
B B5 4 0.2767 0.6776 0.6433 1
B B6 4 0.2877 0.5777 0.9002 1
B B7 4 0.3096 0.5961 0.5523 1
B B8 4 0.3197 0.6799 0.8981 1
B B9 4 0.3606 0.5445 0.8437 1
B B10 4 0.3687 0.5998 0.6162 1
B B11 4 0.3972 0.6127 0.9407 1
B B12 4 0.4401 0.1137 0.5865 1
B B13 4 0.4448 0.5400 0.8987 1
B B14 4 0.4648 0.6987 0.9244 1
B B15 4 0.4896 0.0849 0.6529 1
P P16 4 0.0852 0.6646 0.1010 1
P P17 4 0.1289 0.1970 0.9497 1
P P18 4 0.2950 0.2186 0.7006 1
P P19 4 0.4056 0.6726 0.3191 1
H H20 4 0.0050 0.5445 0.1410 1
H H21 4 0.0221 0.6216 0.1884 1
H H22 4 0.0490 0.1244 0.4756 1
H H23 4 0.0500 0.2365 0.5280 1
H H24 4 0.0514 0.1592 0.0351 1
H H25 4 0.0603 0.5484 0.0463 1
Ir Ir26 4 0.0693 0.6978 0.5958 1
H H27 4 0.0802 0.1590 0.7062 1
H H28 4 0.1166 0.1203 0.3552 1
H H29 4 0.1204 0.1787 0.6396 1
H H30 4 0.1222 0.6302 0.0100 1
H H31 4 0.1239 0.1966 0.2332 1
H H32 4 0.1623 0.0545 0.9563 1
H H33 4 0.1645 0.1717 0.1674 1
H H34 4 0.1735 0.7099 0.3278 1
H H35 4 0.1902 0.0951 0.6717 1
H H36 4 0.1974 0.6325 0.2813 1
H H37 4 0.2030 0.2140 0.0407 1
H H38 4 0.2172 0.1802 0.7876 1
H H39 4 0.2202 0.1707 0.4332 1
H H40 4 0.2318 0.7334 0.2643 1
H H41 4 0.2492 0.5646 0.1180 1
H H42 4 0.2636 0.0976 0.9075 1
H H43 4 0.2680 0.1399 0.2201 1
H H44 4 0.2895 0.6543 0.1524 1
H H45 4 0.2950 0.2455 0.3943 1
H H46 4 0.3053 0.1104 0.9752 1
H H47 4 0.3111 0.5518 0.3530 1
H H48 4 0.3187 0.6469 0.0841 1
H H49 4 0.3377 0.2362 0.4620 1
H H50 4 0.3411 0.6217 0.4043 1
H H51 4 0.3674 0.1310 0.7703 1
H H52 4 0.3723 0.2308 0.7911 1
H H53 4 0.3940 0.5696 0.2535 1
H H54 4 0.4408 0.0835 0.2250 1
H H55 4 0.4752 0.5672 0.3780 1
H H56 4 0.4855 0.6515 0.2297 1
Ir Ir57 4 0.4889 0.2106 0.6537 1
C C58 4 0.0108 0.1076 0.3517 1
C C59 4 0.0506 0.6121 0.0395 1
C C60 4 0.1067 0.2099 0.0203 1
C C61 4 0.1591 0.1564 0.6771 1
C C62 4 0.2054 0.1882 0.2059 1
C C63 4 0.2233 0.1058 0.9467 1
C C64 4 0.2357 0.6891 0.2957 1
C C65 4 0.2484 0.6801 0.5507 1
C C66 4 0.2518 0.6292 0.1155 1
C C67 4 0.2539 0.6336 0.8494 1
C C68 4 0.2566 0.2315 0.4332 1
C C69 4 0.3140 0.1872 0.7691 1
C C70 4 0.3554 0.6873 0.5898 1
C C71 4 0.3698 0.6268 0.8162 1
C C72 4 0.3809 0.5959 0.3684 1
C C73 4 0.4680 0.6144 0.2641 1
Cl Cl74 4 0.0262 0.5123 0.3607 1
Cl Cl75 4 0.2839 0.0892 0.5544 1
] | 0.297 | 0.468 | 0.1437 | 0.2831 |
MP | Li2Cu2F7 | data_[Li4Cu4F14]
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 [P-1]
_cell_length_a [5.3338]
_cell_length_b [6.4457]
_cell_length_c [8.7051]
_cell_angle_alpha [72.4224]
_cell_angle_beta [74.1691]
_cell_angle_gamma [84.7031]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cu2F7]
_chemical_formula_sum '[Li4 Cu4 F14]'
_cell_volume [274.4695]
_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 0.0932 0.4112 0.2663 1
Li Li1 2 0.4551 0.7591 0.6415 1
Cu Cu2 2 0.2124 0.2100 0.6963 1
Cu Cu3 2 0.3038 0.0069 0.1709 1
F F4 2 0.0655 0.9150 0.7387 1
F F5 2 0.1524 0.7321 0.2008 1
F F6 2 0.1824 0.2991 0.4708 1
F F7 2 0.2647 0.4986 0.6975 1
F F8 2 0.3262 0.0917 0.9119 1
F F9 2 0.4037 0.2808 0.1598 1
F F10 2 0.4453 0.8887 0.3946 1
] | 0.025 | 0.055 | 0.0219 | 0.0585 |
MP | Ba3NaSbO6 | data_[Ba18Na6Sb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [R-3c]
_cell_length_a [10.3994]
_cell_length_b [10.3994]
_cell_length_c [12.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaSbO6]
_chemical_formula_sum '[Ba18 Na6 Sb6 O36]'
_cell_volume [1137.0594]
_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
[
Ba Ba0 18 0.0000 0.3505 0.2500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Sb Sb2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0179 0.1684 0.4013 1
] | 2.807 | 0.0 | 0.5325 | 0.0 |
MP | Mn(HO)2 | data_[Mn1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.3701]
_cell_length_b [3.3749]
_cell_length_c [5.0051]
_cell_angle_alpha [82.3822]
_cell_angle_beta [87.9453]
_cell_angle_gamma [60.0915]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn(HO)2]
_chemical_formula_sum '[Mn1 H2 O2]'
_cell_volume [48.8804]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.9484 0.0059 0.0231 1
H H1 1 0.1551 0.4493 0.6160 1
H H2 1 0.5698 0.5813 0.4310 1
O O3 1 0.2634 0.4060 0.8011 1
O O4 1 0.6247 0.6200 0.2392 1
] | 1.524 | 0.039 | 0.3969 | 0.0447 |
MP | Ca10TaTi8Al(SiO5)10 | data_[Ca10Ta1Ti8Al1Si10O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
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 [P-1]
_cell_length_a [6.6837]
_cell_length_b [7.1317]
_cell_length_c [22.1638]
_cell_angle_alpha [86.4864]
_cell_angle_beta [81.4193]
_cell_angle_gamma [65.8212]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca10TaTi8Al(SiO5)10]
_chemical_formula_sum '[Ca10 Ta1 Ti8 Al1 Si10 O50]'
_cell_volume [953.0036]
_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 2 0.0212 0.7594 0.9311 1
Ca Ca1 2 0.1656 0.2503 0.6689 1
Ca Ca2 2 0.2345 0.7499 0.5311 1
Ca Ca3 2 0.3656 0.2509 0.2689 1
Ca Ca4 2 0.4354 0.7586 0.1309 1
Ta Ta5 1 0.5000 0.5000 0.0000 1
Ti Ti6 2 0.0998 0.0004 0.7998 1
Ti Ti7 2 0.0999 0.4999 0.8003 1
Ti Ti8 2 0.3000 1.0000 0.4000 1
Ti Ti9 2 0.3001 0.5000 0.4000 1
Al Al10 1 0.5000 0.0000 0.0000 1
Si Si11 2 0.0452 0.2432 0.9285 1
Si Si12 2 0.1638 0.7499 0.6719 1
Si Si13 2 0.2360 0.2499 0.5282 1
Si Si14 2 0.3644 0.7499 0.2717 1
Si Si15 2 0.4347 0.2459 0.1281 1
O O16 2 0.0008 0.9059 0.6248 1
O O17 2 0.0257 0.4059 0.5751 1
O O18 2 0.0396 0.8855 0.1142 1
O O19 2 0.0457 0.6145 0.7143 1
O O20 2 0.0858 0.7506 0.8275 1
O O21 2 0.1136 0.2502 0.7725 1
O O22 2 0.1536 0.3861 0.8858 1
O O23 2 0.1602 0.1141 0.4858 1
O O24 2 0.1700 0.5964 0.0253 1
O O25 2 0.2008 0.9065 0.2249 1
O O26 2 0.2045 0.0922 0.9757 1
O O27 2 0.2265 0.4043 0.1749 1
O O28 2 0.2397 0.8860 0.7142 1
O O29 2 0.2460 0.6143 0.3141 1
O O30 2 0.2863 0.7500 0.4275 1
O O31 2 0.3138 0.2501 0.3725 1
O O32 2 0.3542 0.3856 0.4858 1
O O33 2 0.3623 0.1134 0.0843 1
O O34 2 0.3743 0.5940 0.6249 1
O O35 2 0.3992 0.0941 0.5752 1
O O36 2 0.4007 0.9072 0.8250 1
O O37 2 0.4257 0.4053 0.7753 1
O O38 2 0.4399 0.8859 0.3142 1
O O39 2 0.4467 0.6143 0.9139 1
O O40 2 0.4872 0.7553 0.0270 1
] | 2.778 | 0.002 | 0.5301 | 0.0042 |
MP | SrCuN | data_[Sr12Cu12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0753]
_cell_length_b [13.2671]
_cell_length_c [5.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCuN]
_chemical_formula_sum '[Sr12 Cu12 N12]'
_cell_volume [649.8868]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1604 0.5863 0.5155 1
Sr Sr1 4 0.0216 0.2500 0.0025 1
Cu Cu2 8 0.1786 0.1563 0.5137 1
Cu Cu3 4 0.0000 0.0000 0.0000 1
N N4 8 0.0873 0.0806 0.7598 1
N N5 4 0.2415 0.7500 0.7846 1
] | 0.264 | 0.0 | 0.1322 | 0.0 |
MP | CeAg(PSe3)2 | data_[Ce2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7634]
_cell_length_b [7.5010]
_cell_length_c [11.8562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CeAg(PSe3)2]
_chemical_formula_sum '[Ce2 Ag2 P4 Se12]'
_cell_volume [505.5225]
_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
[
Ce Ce0 2 0.7159 0.1382 0.7553 1
Ag Ag1 2 0.2889 0.3221 0.2391 1
P P2 2 0.3718 0.1439 0.9383 1
P P3 2 0.6297 0.3590 0.0649 1
Se Se4 2 0.1251 0.2684 0.7412 1
Se Se5 2 0.2044 0.0410 0.0427 1
Se Se6 2 0.3994 0.4526 0.5850 1
Se Se7 2 0.5984 0.0718 0.4382 1
Se Se8 2 0.7572 0.4618 0.9422 1
Se Se9 2 0.9044 0.2347 0.2595 1
] | 0.12 | 0.022 | 0.074 | 0.0285 |
MP | CuSbS2 | data_[Cu4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1196]
_cell_length_b [3.8249]
_cell_length_c [14.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuSbS2]
_chemical_formula_sum '[Cu4 Sb4 S8]'
_cell_volume [338.2255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2489 0.2500 0.8281 1
Sb Sb1 4 0.2293 0.2500 0.0620 1
S S2 4 0.1261 0.7500 0.1773 1
S S3 4 0.1268 0.2500 0.4032 1
] | 0.723 | 0.0 | 0.2594 | 0.0 |
MP | Li3B5(HO5)2 | data_[Li12B20H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.9409]
_cell_length_b [6.9409]
_cell_length_c [14.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li3B5(HO5)2]
_chemical_formula_sum '[Li12 B20 H8 O40]'
_cell_volume [707.9622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1352 0.8518 0.6571 1
Li Li1 4 0.1943 0.1943 0.5000 1
B B2 8 0.0026 0.7432 0.3577 1
B B3 8 0.2390 0.2570 0.7278 1
B B4 4 0.0637 0.0637 0.0000 1
H H5 8 0.0149 0.4016 0.2661 1
O O6 8 0.0458 0.2630 0.2624 1
O O7 8 0.0533 0.3155 0.7724 1
O O8 8 0.0955 0.8577 0.9810 1
O O9 8 0.1287 0.1762 0.9180 1
O O10 8 0.1925 0.7191 0.3801 1
] | 5.834 | 0.0 | 0.712 | 0.0 |
MP | Ba3(AsO4)2 | data_[Ba9As6O24]
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 [R-3m]
_cell_length_a [5.8815]
_cell_length_b [5.8815]
_cell_length_c [21.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3(AsO4)2]
_chemical_formula_sum '[Ba9 As6 O24]'
_cell_volume [647.4254]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2070 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
As As2 6 0.0000 0.0000 0.4072 1
O O3 18 0.0129 0.5065 0.2327 1
O O4 6 0.0000 0.0000 0.3278 1
] | 3.906 | 0.0 | 0.6119 | 0.0 |
MP | Li3Ni2(PO4)3 | data_[Li12Ni8P12O48]
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 [8.7659]
_cell_length_b [8.8068]
_cell_length_c [15.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Ni2(PO4)3]
_chemical_formula_sum '[Li12 Ni8 P12 O48]'
_cell_volume [949.3318]
_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 0.0299 0.2238 0.8189 1
Li Li1 4 0.3501 0.5654 0.7903 1
Li Li2 4 0.3873 0.2310 0.6844 1
Ni Ni3 4 0.1247 0.5420 0.8864 1
Ni Ni4 4 0.3682 0.5430 0.6116 1
P P5 4 0.0381 0.1035 0.1475 1
P P6 4 0.2560 0.6103 0.1497 1
P P7 4 0.4610 0.2444 0.5013 1
O O8 4 0.0135 0.2406 0.6839 1
O O9 4 0.0859 0.5196 0.7347 1
O O10 4 0.0996 0.5944 0.1674 1
O O11 4 0.1358 0.5534 0.4610 1
O O12 4 0.1669 0.5883 0.0280 1
O O13 4 0.2125 0.1082 0.1441 1
O O14 4 0.2638 0.1686 0.4318 1
O O15 4 0.3412 0.7279 0.6889 1
O O16 4 0.3827 0.6298 0.9280 1
O O17 4 0.4137 0.0102 0.7142 1
O O18 4 0.4423 0.1590 0.0817 1
O O19 4 0.4798 0.1644 0.9226 1
] | 0.032 | 0.074 | 0.0266 | 0.0737 |
MP | Mg3Al14O24 | data_[Mg6Al28O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.7591]
_cell_length_b [5.7384]
_cell_length_c [8.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg3Al14O24]
_chemical_formula_sum '[Mg6 Al28 O48]'
_cell_volume [793.1678]
_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 0.0802 0.5000 0.4565 1
Mg Mg1 2 0.0866 0.0000 0.2112 1
Mg Mg2 2 0.4143 0.5000 0.7943 1
Al Al3 4 0.0829 0.2480 0.8310 1
Al Al4 4 0.2531 0.2580 0.4880 1
Al Al5 4 0.4135 0.2545 0.1737 1
Al Al6 2 0.1671 0.0000 0.6664 1
Al Al7 2 0.1705 0.5000 0.1646 1
Al Al8 2 0.2471 0.0000 0.1263 1
Al Al9 2 0.2536 0.5000 0.8723 1
Al Al10 2 0.3349 0.0000 0.8378 1
Al Al11 2 0.4190 0.0000 0.5392 1
Al Al12 2 0.4952 0.5000 0.5008 1
Al Al13 2 0.4989 0.0000 0.0039 1
O O14 4 0.0817 0.2799 0.0601 1
O O15 4 0.0863 0.2215 0.6035 1
O O16 4 0.2397 0.2469 0.2462 1
O O17 4 0.2510 0.2292 0.7496 1
O O18 4 0.4157 0.2190 0.9325 1
O O19 4 0.4253 0.2480 0.4174 1
O O20 2 0.0052 0.5000 0.7586 1
O O21 2 0.0094 0.0000 0.7493 1
O O22 2 0.1626 0.0000 0.9067 1
O O23 2 0.1636 0.5000 0.9125 1
O O24 2 0.1734 0.5000 0.4029 1
O O25 2 0.1803 0.0000 0.4511 1
O O26 2 0.3198 0.5000 0.5781 1
O O27 2 0.3314 0.0000 0.5874 1
O O28 2 0.3349 0.0000 0.0851 1
O O29 2 0.3401 0.5000 0.0748 1
O O30 2 0.4888 0.0000 0.2240 1
O O31 2 0.4902 0.5000 0.2585 1
] | 4.432 | 0.015 | 0.6431 | 0.021 |
MP | Li4Co5CuO12 | data_[Li8Co10Cu2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9334]
_cell_length_b [8.5163]
_cell_length_c [9.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Co5CuO12]
_chemical_formula_sum '[Li8 Co10 Cu2 O24]'
_cell_volume [416.8445]
_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 0.0847 0.2540 0.2515 1
Co Co1 4 0.0000 0.1650 0.5000 1
Co Co2 4 0.0000 0.3356 0.0000 1
Co Co3 2 0.0000 0.5000 0.5000 1
Cu Cu4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1640 0.3322 0.6013 1
O O6 8 0.1652 0.1741 0.8950 1
O O7 4 0.1658 0.5000 0.9024 1
O O8 4 0.1798 0.0000 0.5977 1
] | 0.085 | 0.078 | 0.0569 | 0.0768 |
MP | Ca(PrTe2)2 | data_[Ca4Pr8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.5827]
_cell_length_b [9.5827]
_cell_length_c [9.6772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca(PrTe2)2]
_chemical_formula_sum '[Ca4 Pr8 Te16]'
_cell_volume [888.6441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Pr Pr1 8 0.1257 0.2500 0.6250 1
Te Te2 16 0.0755 0.1767 0.3016 1
] | 1.283 | 0.02 | 0.3621 | 0.0264 |
MP | Na2Cu(NO3)4 | data_[Na4Cu2N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0398]
_cell_length_b [7.7495]
_cell_length_c [9.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Cu(NO3)4]
_chemical_formula_sum '[Na4 Cu2 N8 O24]'
_cell_volume [495.0929]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2762 0.5558 0.8853 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1483 0.6034 0.2283 1
N N3 4 0.3101 0.2093 0.0590 1
O O4 4 0.0501 0.0236 0.6905 1
O O5 4 0.1546 0.6469 0.3678 1
O O6 4 0.1731 0.2020 0.9618 1
O O7 4 0.2424 0.6926 0.1411 1
O O8 4 0.3299 0.0890 0.1486 1
O O9 4 0.4144 0.1602 0.5554 1
] | 0.606 | 0.0 | 0.2322 | 0.0 |
MP | Li3B5(HO5)2 | data_[Li12B20H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.9250]
_cell_length_b [6.9250]
_cell_length_c [14.6883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Li3B5(HO5)2]
_chemical_formula_sum '[Li12 B20 H8 O40]'
_cell_volume [704.3822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1321 0.1506 0.4064 1
Li Li1 4 0.1952 0.8048 0.2500 1
B B2 8 0.0057 0.2553 0.1074 1
B B3 8 0.2382 0.7454 0.4778 1
B B4 4 0.0629 0.9371 0.7500 1
H H5 8 0.0090 0.5995 0.0172 1
O O6 8 0.0430 0.7374 0.0123 1
O O7 8 0.0507 0.6876 0.5220 1
O O8 8 0.0968 0.1430 0.7306 1
O O9 8 0.1266 0.8245 0.6679 1
O O10 8 0.1951 0.2808 0.1301 1
] | 5.885 | 0.0 | 0.7142 | 0.0 |
MP | KCeH2S2O9 | data_[K4Ce4H8S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2070]
_cell_length_b [8.7697]
_cell_length_c [10.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCeH2S2O9]
_chemical_formula_sum '[K4 Ce4 H8 S8 O36]'
_cell_volume [826.5429]
_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 0.2842 0.1869 0.3042 1
Ce Ce1 4 0.2355 0.6607 0.4671 1
H H2 4 0.1015 0.0159 0.4082 1
H H3 4 0.2233 0.5155 0.0689 1
S S4 4 0.0181 0.6838 0.6104 1
S S5 4 0.4519 0.6299 0.3241 1
O O6 4 0.0241 0.2395 0.0375 1
O O7 4 0.0293 0.6853 0.2069 1
O O8 4 0.0942 0.0767 0.8898 1
O O9 4 0.1678 0.6093 0.6671 1
O O10 4 0.1961 0.5386 0.9676 1
O O11 4 0.3231 0.5245 0.2887 1
O O12 4 0.4038 0.0471 0.1144 1
O O13 4 0.4320 0.7100 0.1917 1
O O14 4 0.4533 0.7408 0.4332 1
] | 0.014 | 0.0 | 0.0138 | 0.0 |
MP | Na2CuO2 | data_[Na16Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7659]
_cell_length_b [5.7076]
_cell_length_c [11.4909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2CuO2]
_chemical_formula_sum '[Na16 Cu8 O16]'
_cell_volume [574.3780]
_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 0.0090 0.0973 0.5752 1
Na Na1 2 0.0543 0.6496 0.7080 1
Na Na2 2 0.1462 0.5307 0.9749 1
Na Na3 2 0.1920 0.0736 0.1341 1
Na Na4 2 0.3149 0.9474 0.3722 1
Na Na5 2 0.3378 0.4503 0.5144 1
Na Na6 2 0.4359 0.3529 0.7893 1
Na Na7 2 0.4859 0.8943 0.9268 1
Cu Cu8 2 0.1138 0.5551 0.2147 1
Cu Cu9 2 0.1667 0.0818 0.8821 1
Cu Cu10 2 0.3350 0.8956 0.6245 1
Cu Cu11 2 0.3872 0.4679 0.2835 1
O O12 2 0.0215 0.8383 0.8878 1
O O13 2 0.0462 0.2833 0.7777 1
O O14 2 0.1683 0.7790 0.5414 1
O O15 2 0.1938 0.3045 0.3274 1
O O16 2 0.3002 0.7216 0.1929 1
O O17 2 0.3334 0.2220 0.9587 1
O O18 2 0.4628 0.7207 0.7342 1
O O19 2 0.4697 0.1540 0.6126 1
] | 0.075 | 0.124 | 0.0516 | 0.1093 |
MP | Mn(CdN)3 | data_[Mn2Cd6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1947]
_cell_length_b [7.1947]
_cell_length_c [4.7679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mn(CdN)3]
_chemical_formula_sum '[Mn2 Cd6 N6]'
_cell_volume [213.7368]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3333 0.6667 0.2500 1
Cd Cd1 6 0.1871 0.3741 0.7500 1
N N2 6 0.1903 0.3807 0.2500 1
] | 0.182 | 0.299 | 0.1009 | 0.2083 |
MP | MoS2 | data_[Mo3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1906]
_cell_length_b [3.1906]
_cell_length_c [21.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo3 S6]'
_cell_volume [187.9481]
_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
[
Mo Mo0 3 0.0000 0.0000 0.9998 1
S S1 3 0.0000 0.0000 0.2597 1
S S2 3 0.0000 0.0000 0.4065 1
] | 1.204 | 0.0 | 0.3497 | 0.0 |
MP | NbBiO4 | data_[Nb4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.8301]
_cell_length_b [11.7935]
_cell_length_c [5.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [NbBiO4]
_chemical_formula_sum '[Nb4 Bi4 O16]'
_cell_volume [351.2127]
_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
[
Nb Nb0 4 0.1540 0.7500 0.2500 1
Bi Bi1 4 0.2500 0.0000 0.7156 1
O O2 8 0.0793 0.5986 0.0872 1
O O3 8 0.1436 0.1928 0.9967 1
] | 2.939 | 0.0 | 0.5434 | 0.0 |
MP | KHo2F7 | data_[K8Ho16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4391]
_cell_length_b [8.0560]
_cell_length_c [12.0209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KHo2F7]
_chemical_formula_sum '[K8 Ho16 F56]'
_cell_volume [1142.3887]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2353 0.5000 0.6530 1
K K1 4 0.2380 0.0000 0.9808 1
Ho Ho2 8 0.0004 0.2626 0.6804 1
Ho Ho3 4 0.0000 0.2408 0.0000 1
Ho Ho4 4 0.2418 0.5000 0.3213 1
F F5 8 0.1006 0.2648 0.9152 1
F F6 8 0.1174 0.2641 0.2366 1
F F7 8 0.1640 0.1676 0.5013 1
F F8 8 0.1719 0.1706 0.7386 1
F F9 4 0.0000 0.3210 0.5000 1
F F10 4 0.0033 0.0000 0.7307 1
F F11 4 0.1031 0.5000 0.7486 1
F F12 4 0.1040 0.0000 0.0733 1
F F13 4 0.1055 0.5000 0.0875 1
F F14 4 0.1144 0.5000 0.3813 1
] | 6.985 | 0.0 | 0.7577 | 0.0 |
MP | Mn(CO3)2 | data_[Mn3C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.6688]
_cell_length_b [4.6688]
_cell_length_c [16.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn(CO3)2]
_chemical_formula_sum '[Mn3 C6 O18]'
_cell_volume [310.0638]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 -0.0000 0.5000 1
C C1 6 0.0000 0.0000 0.7665 1
O O2 18 0.0334 0.7412 0.2349 1
] | 1.245 | 0.074 | 0.3562 | 0.0737 |
MP | Dy2(SeO4)3 | data_[Dy8Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.4765]
_cell_length_b [9.6962]
_cell_length_c [9.7858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Dy2(SeO4)3]
_chemical_formula_sum '[Dy8 Se12 O48]'
_cell_volume [1278.7201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.1178 0.2498 0.9624 1
Se Se1 8 0.1467 0.3940 0.6115 1
Se Se2 4 0.0000 0.0351 0.2500 1
O O3 8 0.0347 0.3330 0.5743 1
O O4 8 0.0646 0.1348 0.1452 1
O O5 8 0.0803 0.0619 0.8362 1
O O6 8 0.1485 0.4357 0.0945 1
O O7 8 0.1764 0.3562 0.7724 1
O O8 8 0.2271 0.3227 0.5038 1
] | 3.947 | 0.0 | 0.6145 | 0.0 |
MP | Pr4Si2S3O7 | data_[Pr32Si16S24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.1082]
_cell_length_b [12.1082]
_cell_length_c [14.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Pr4Si2S3O7]
_chemical_formula_sum '[Pr32 Si16 S24 O56]'
_cell_volume [2101.3732]
_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 16 0.0000 0.2370 0.9683 1
Pr Pr1 16 0.1713 0.1713 0.5000 1
Si Si2 16 0.0000 0.1240 0.7227 1
S S3 16 0.1490 0.2500 0.1250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1185 0.6406 0.5812 1
O O7 16 0.0000 0.2262 0.7997 1
O O8 8 0.0000 0.0000 0.2292 1
] | 2.599 | 0.0 | 0.5145 | 0.0 |
MP | NaLuGeO4 | data_[Na4Lu4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3207]
_cell_length_b [6.3806]
_cell_length_c [5.2825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLuGeO4]
_chemical_formula_sum '[Na4 Lu4 Ge4 O16]'
_cell_volume [381.5688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Lu Lu1 4 0.2235 0.2500 0.0063 1
Ge Ge2 4 0.0991 0.7500 0.9498 1
O O3 8 0.1773 0.5397 0.7921 1
O O4 4 0.0470 0.2500 0.1665 1
O O5 4 0.1130 0.7500 0.2786 1
] | 3.632 | 0.0 | 0.5942 | 0.0 |
MP | Li2CoPO4F | data_[Li16Co8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5854]
_cell_length_b [6.4227]
_cell_length_c [10.9684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CoPO4F]
_chemical_formula_sum '[Li16 Co8 P8 O32 F8]'
_cell_volume [745.7092]
_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 0.2402 0.5104 0.6653 1
Li Li1 4 0.0266 0.7500 0.7262 1
Li Li2 4 0.2290 0.2500 0.9177 1
Co Co3 4 0.0000 0.0000 0.0000 1
Co Co4 4 0.0000 0.0000 0.5000 1
P P5 4 0.0234 0.7500 0.2558 1
P P6 4 0.2436 0.7500 0.9219 1
O O7 8 0.0330 0.0541 0.6805 1
O O8 8 0.1900 0.5512 0.9847 1
O O9 4 0.0273 0.2500 0.8785 1
O O10 4 0.1107 0.2500 0.4460 1
O O11 4 0.1697 0.7500 0.2558 1
O O12 4 0.2177 0.7500 0.7834 1
F F13 4 0.0521 0.2500 0.1197 1
F F14 4 0.1327 0.7500 0.5314 1
] | 2.71 | 0.036 | 0.5243 | 0.042 |
MP | Li2Se | data_[Li8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0198]
_cell_length_b [6.0198]
_cell_length_c [6.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2Se]
_chemical_formula_sum '[Li8 Se4]'
_cell_volume [218.1422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Se Se1 4 0.0000 0.0000 0.0000 1
] | 2.975 | 0.0 | 0.5462 | 0.0 |
MP | Ca4Mg4Fe3H22 | data_[Ca4Mg4Fe3H22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.6853]
_cell_length_b [6.6853]
_cell_length_c [6.6853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Ca4Mg4Fe3H22]
_chemical_formula_sum '[Ca4 Mg4 Fe3 H22]'
_cell_volume [298.7862]
_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 4 0.2911 0.2911 0.7089 1
Mg Mg1 4 0.2125 0.2125 0.2125 1
Fe Fe2 3 0.0000 0.0000 0.5000 1
H H3 12 0.0000 0.2366 0.5000 1
H H4 6 0.0000 0.0000 0.2638 1
H H5 4 0.3727 0.3727 0.3727 1
] | 1.584 | 0.0 | 0.405 | 0.0 |
MP | Y2MgS4 | data_[Y8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.2057]
_cell_length_b [8.2057]
_cell_length_c [8.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Y2MgS4]
_chemical_formula_sum '[Y8 Mg4 S16]'
_cell_volume [574.6669]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1326 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0663 0.1959 0.3122 1
] | 2.308 | 0.08 | 0.4873 | 0.0783 |
MP | Na2ZnS2 | data_[Na8Zn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0173]
_cell_length_b [7.0851]
_cell_length_c [6.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnS2]
_chemical_formula_sum '[Na8 Zn4 S8]'
_cell_volume [438.8383]
_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 0.0448 0.7381 0.0090 1
Na Na1 4 0.3230 0.1658 0.9467 1
Zn Zn2 4 0.3718 0.5931 0.8464 1
S S3 4 0.1480 0.0412 0.2472 1
S S4 4 0.4142 0.6144 0.1936 1
] | 2.309 | 0.003 | 0.4874 | 0.0058 |
MP | Zn2Ge5N8 | data_[Zn16Ge40N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4205]
_cell_length_b [14.1389]
_cell_length_c [11.2879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Zn2Ge5N8]
_chemical_formula_sum '[Zn16 Ge40 N64]'
_cell_volume [1663.1137]
_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
[
Zn Zn0 8 0.1064 0.5346 0.8419 1
Zn Zn1 8 0.1303 0.5178 0.5732 1
Ge Ge2 8 0.0061 0.2152 0.9844 1
Ge Ge3 8 0.0179 0.6634 0.2463 1
Ge Ge4 8 0.1379 0.0390 0.8224 1
Ge Ge5 8 0.2388 0.1608 0.3986 1
Ge Ge6 8 0.2412 0.2184 0.6640 1
N N7 8 0.0220 0.5337 0.2411 1
N N8 8 0.0416 0.0917 0.9452 1
N N9 8 0.0963 0.7102 0.3811 1
N N10 8 0.1012 0.7253 0.1241 1
N N11 8 0.1460 0.2090 0.5240 1
N N12 8 0.1550 0.1967 0.2610 1
N N13 8 0.2346 0.5966 0.7259 1
N N14 8 0.2490 0.5312 0.4240 1
] | 1.416 | 0.164 | 0.3819 | 0.1348 |
MP | LiH4SeNO4 | data_[Li4H16Se4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.5186]
_cell_length_b [5.4309]
_cell_length_c [5.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiH4SeNO4]
_chemical_formula_sum '[Li4 H16 Se4 N4 O16]'
_cell_volume [492.6643]
_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 0.0010 0.6868 0.3546 1
H H1 4 0.1391 0.7887 0.6744 1
H H2 4 0.1425 0.7687 0.9997 1
H H3 4 0.1497 0.5122 0.8120 1
H H4 4 0.2233 0.7209 0.8183 1
Se Se5 4 0.1016 0.1957 0.3618 1
N N6 4 0.1639 0.6974 0.8278 1
O O7 4 0.0281 0.3474 0.2247 1
O O8 4 0.0943 0.8910 0.3029 1
O O9 4 0.0959 0.2335 0.6829 1
O O10 4 0.1838 0.3040 0.2509 1
] | 4.008 | 0.112 | 0.6182 | 0.1012 |
MP | B2Pb6SO12 | data_[B8Pb24S4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5957]
_cell_length_b [11.9382]
_cell_length_c [18.3083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [B2Pb6SO12]
_chemical_formula_sum '[B8 Pb24 S4 O48]'
_cell_volume [1441.6101]
_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
[
B B0 8 0.0789 0.0033 0.7538 1
Pb Pb1 8 0.1444 0.5926 0.3948 1
Pb Pb2 8 0.1681 0.0950 0.1063 1
Pb Pb3 4 0.0963 0.7500 0.2006 1
Pb Pb4 4 0.2251 0.2500 0.2906 1
S S5 4 0.2131 0.2500 0.4920 1
O O6 8 0.0269 0.0998 0.7156 1
O O7 8 0.0748 0.0075 0.8302 1
O O8 8 0.1343 0.5936 0.7178 1
O O9 8 0.1659 0.6469 0.9772 1
O O10 4 0.0224 0.2500 0.4475 1
O O11 4 0.0742 0.2500 0.1641 1
O O12 4 0.1519 0.2500 0.5722 1
O O13 4 0.2156 0.2500 0.8571 1
] | 2.951 | 0.0 | 0.5443 | 0.0 |
MP | SrLiN | data_[Sr2Li2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.9415]
_cell_length_b [3.9415]
_cell_length_c [7.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [SrLiN]
_chemical_formula_sum '[Sr2 Li2 N2]'
_cell_volume [110.2246]
_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 0.0000 0.0000 0.2500 1
Li Li1 2 0.5000 0.5000 0.0000 1
N N2 2 0.0000 0.5000 0.0000 1
] | 0.257 | 0.0 | 0.1297 | 0.0 |
MP | Zn2MoSeO7 | data_[Zn4Mo2Se2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2500]
_cell_length_b [8.4901]
_cell_length_c [7.2688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Zn2MoSeO7]
_chemical_formula_sum '[Zn4 Mo2 Se2 O14]'
_cell_volume [320.4495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0628 0.9566 0.5085 1
Zn Zn1 2 0.4656 0.1364 0.2264 1
Mo Mo2 2 0.0742 0.4687 0.0150 1
Se Se3 2 0.4576 0.2590 0.6178 1
O O4 2 0.0268 0.0185 0.7674 1
O O5 2 0.1987 0.9506 0.1704 1
O O6 2 0.2358 0.1616 0.4543 1
O O7 2 0.2505 0.2882 0.0462 1
O O8 2 0.2826 0.6221 0.9543 1
O O9 2 0.2954 0.4388 0.6237 1
O O10 2 0.3373 0.7922 0.5480 1
] | 3.713 | 0.0 | 0.5995 | 0.0 |
MP | Li4SiO4 | data_[Li24Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2822]
_cell_length_b [5.5333]
_cell_length_c [18.2595]
_cell_angle_alpha [92.1044]
_cell_angle_beta [90.1478]
_cell_angle_gamma [90.3657]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4SiO4]
_chemical_formula_sum '[Li24 Si6 O24]'
_cell_volume [533.3184]
_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 0.0238 0.9521 0.0588 1
Li Li1 1 0.0251 0.9105 0.3984 1
Li Li2 1 0.0674 0.5471 0.8446 1
Li Li3 1 0.0820 0.4926 0.6465 1
Li Li4 1 0.0884 0.5262 0.3110 1
Li Li5 1 0.1162 0.8972 0.5448 1
Li Li6 1 0.1312 0.4657 0.1894 1
Li Li7 1 0.1370 0.4111 0.5239 1
Li Li8 1 0.1453 0.4684 0.9658 1
Li Li9 1 0.1855 0.9875 0.9049 1
Li Li10 1 0.1900 0.9685 0.2348 1
Li Li11 1 0.3680 0.8433 0.6735 1
Li Li12 1 0.4649 0.8306 0.0944 1
Li Li13 1 0.4835 0.8204 0.4178 1
Li Li14 1 0.5173 0.6854 0.7991 1
Li Li15 1 0.6535 0.1533 0.5063 1
Li Li16 1 0.6554 0.1685 0.9839 1
Li Li17 1 0.7584 0.1685 0.1693 1
Li Li18 1 0.7819 0.1579 0.3165 1
Li Li19 1 0.7851 0.1687 0.6629 1
Li Li20 1 0.7916 0.1839 0.8386 1
Li Li21 1 0.8204 0.5559 0.4234 1
Li Li22 1 0.8315 0.5922 0.0890 1
Li Li23 1 0.9659 0.8645 0.7488 1
Si Si24 1 0.3028 0.2921 0.7479 1
Si Si25 1 0.3176 0.2823 0.4030 1
Si Si26 1 0.3318 0.3008 0.0777 1
Si Si27 1 0.6530 0.6610 0.5779 1
Si Si28 1 0.6546 0.6709 0.2513 1
Si Si29 1 0.6700 0.6833 0.9269 1
O O30 1 0.1631 0.1898 0.8202 1
O O31 1 0.1795 0.1583 0.3308 1
O O32 1 0.1800 0.1483 0.6748 1
O O33 1 0.1945 0.5563 0.4177 1
O O34 1 0.1998 0.5714 0.0804 1
O O35 1 0.2071 0.1390 0.1427 1
O O36 1 0.2198 0.5891 0.7425 1
O O37 1 0.2415 0.1104 0.4729 1
O O38 1 0.2599 0.1573 0.9997 1
O O39 1 0.3401 0.6414 0.5803 1
O O40 1 0.3454 0.6555 0.2513 1
O O41 1 0.3665 0.6724 0.9055 1
O O42 1 0.6103 0.2827 0.7521 1
O O43 1 0.6256 0.2822 0.4052 1
O O44 1 0.6385 0.3108 0.0838 1
O O45 1 0.7294 0.8216 0.0069 1
O O46 1 0.7385 0.8138 0.6534 1
O O47 1 0.7467 0.8276 0.1803 1
O O48 1 0.7476 0.8051 0.5036 1
O O49 1 0.7546 0.7912 0.3326 1
O O50 1 0.8010 0.3969 0.5750 1
O O51 1 0.8053 0.8261 0.8569 1
O O52 1 0.8057 0.4167 0.9239 1
O O53 1 0.8079 0.4111 0.2443 1
] | 4.665 | 0.06 | 0.6558 | 0.0626 |
MP | RbP15 | data_[Rb2P30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6093]
_cell_length_b [9.5032]
_cell_length_c [12.8884]
_cell_angle_alpha [88.4181]
_cell_angle_beta [78.4560]
_cell_angle_gamma [68.3299]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbP15]
_chemical_formula_sum '[Rb2 P30]'
_cell_volume [847.5104]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2154 0.7900 0.9981 1
P P1 2 0.0072 0.6610 0.5948 1
P P2 2 0.0106 0.5676 0.1887 1
P P3 2 0.0395 0.1075 0.3444 1
P P4 2 0.1207 0.2375 0.6951 1
P P5 2 0.1259 0.1060 0.1745 1
P P6 2 0.1994 0.4100 0.2840 1
P P7 2 0.2422 0.5018 0.8051 1
P P8 2 0.2938 0.5366 0.6312 1
P P9 2 0.2974 0.1215 0.8107 1
P P10 2 0.3128 0.0167 0.4058 1
P P11 2 0.3341 0.3095 0.5709 1
P P12 2 0.3373 0.2080 0.1702 1
P P13 2 0.3965 0.7733 0.3677 1
P P14 2 0.4787 0.2629 0.8058 1
P P15 2 0.4801 0.9119 0.7146 1
] | 1.505 | 0.0 | 0.3943 | 0.0 |
MP | Ca2Al4Si8H14O31 | data_[Ca2Al4Si8H14O31]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1092]
_cell_length_b [9.1551]
_cell_length_c [9.7931]
_cell_angle_alpha [77.6116]
_cell_angle_beta [84.8866]
_cell_angle_gamma [89.5473]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Al4Si8H14O31]
_chemical_formula_sum '[Ca2 Al4 Si8 H14 O31]'
_cell_volume [794.4641]
_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 0.1549 0.0882 0.7862 1
Ca Ca1 1 0.8277 0.1148 0.1426 1
Al Al2 1 0.1981 0.3352 0.4919 1
Al Al3 1 0.4166 0.6461 0.1419 1
Al Al4 1 0.5126 0.3042 0.9049 1
Al Al5 1 0.6373 0.7570 0.5183 1
Si Si6 1 0.1397 0.5164 0.6477 1
Si Si7 1 0.2368 0.0931 0.3781 1
Si Si8 1 0.3997 0.8812 0.3159 1
Si Si9 1 0.4043 0.6218 0.7905 1
Si Si10 1 0.6151 0.0699 0.8220 1
Si Si11 1 0.6733 0.5610 0.1380 1
Si Si12 1 0.7639 0.9891 0.5217 1
Si Si13 1 0.8967 0.5950 0.3487 1
H H14 1 0.0646 0.9603 0.3209 1
H H15 1 0.0947 0.0425 0.0636 1
H H16 1 0.1056 0.6787 0.1344 1
H H17 1 0.1218 0.6786 0.3674 1
H H18 1 0.2296 0.3811 0.2272 1
H H19 1 0.3746 0.7516 0.8565 1
H H20 1 0.4697 0.1419 0.1836 1
H H21 1 0.6446 0.1932 0.5845 1
H H22 1 0.6558 0.8202 0.9289 1
H H23 1 0.7499 0.4496 0.0669 1
H H24 1 0.8583 0.6082 0.5728 1
H H25 1 0.8623 0.8916 0.7810 1
H H26 1 0.9476 0.4382 0.3859 1
H H27 1 0.9860 0.7093 0.6850 1
O O28 1 0.0194 0.0620 0.9968 1
O O29 1 0.0340 0.7163 0.3171 1
O O30 1 0.0898 0.0670 0.2932 1
O O31 1 0.1053 0.3350 0.6692 1
O O32 1 0.1342 0.6193 0.0633 1
O O33 1 0.2157 0.5329 0.4838 1
O O34 1 0.2190 0.2999 0.3178 1
O O35 1 0.2408 0.1407 0.5344 1
O O36 1 0.2421 0.5694 0.7531 1
O O37 1 0.2603 0.5356 0.1238 1
O O38 1 0.2705 0.9026 0.4378 1
O O39 1 0.3461 0.8045 0.1955 1
O O40 1 0.3594 0.1888 0.8751 1
O O41 1 0.4004 0.0776 0.2657 1
O O42 1 0.4248 0.0503 0.8333 1
O O43 1 0.4672 0.4838 0.9029 1
O O44 1 0.5175 0.6637 0.6523 1
O O45 1 0.5256 0.5011 0.2410 1
O O46 1 0.5565 0.8175 0.3616 1
O O47 1 0.5829 0.1997 0.0675 1
O O48 1 0.5940 0.6996 0.0340 1
O O49 1 0.6287 0.0572 0.0177 1
O O50 1 0.6462 0.0860 0.6262 1
O O51 1 0.6505 0.2506 0.7894 1
O O52 1 0.6981 0.9072 0.8440 1
O O53 1 0.7805 0.0985 0.3703 1
O O54 1 0.7876 0.6204 0.4910 1
O O55 1 0.8034 0.6289 0.2145 1
O O56 1 0.9336 0.0007 0.5897 1
O O57 1 0.9611 0.8911 0.7218 1
O O58 1 0.9818 0.6091 0.6597 1
] | 3.067 | 0.522 | 0.5535 | 0.3042 |
MP | CuCSN | data_[Cu3C3S3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8534]
_cell_length_b [3.8534]
_cell_length_c [16.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CuCSN]
_chemical_formula_sum '[Cu3 C3 S3 N3]'
_cell_volume [211.4432]
_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
[
Cu Cu0 3 0.0000 0.0000 0.9999 1
C C1 3 0.0000 0.0000 0.8125 1
S S2 3 0.0000 0.0000 0.7111 1
N N3 3 0.0000 0.0000 0.8838 1
] | 2.27 | 0.163 | 0.4835 | 0.1342 |
MP | Si3Sb5N9 | data_[Si24Sb40N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.9527]
_cell_length_b [12.1986]
_cell_length_c [15.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Si3Sb5N9]
_chemical_formula_sum '[Si24 Sb40 N72]'
_cell_volume [2071.5219]
_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
[
Si Si0 8 0.0000 0.2109 0.0243 1
Si Si1 8 0.0000 0.2109 0.2309 1
Si Si2 8 0.2500 0.0389 0.2500 1
Sb Sb3 16 0.1804 0.2054 0.8731 1
Sb Sb4 8 0.0000 0.0023 0.8443 1
Sb Sb5 8 0.0000 0.0487 0.3757 1
Sb Sb6 8 0.2417 0.0000 0.0000 1
N N7 16 0.1144 0.1139 0.2691 1
N N8 16 0.1303 0.1360 0.9905 1
N N9 16 0.2158 0.4663 0.3449 1
N N10 8 0.0000 0.1743 0.8022 1
N N11 8 0.0000 0.1887 0.4443 1
N N12 8 0.0000 0.2431 0.1285 1
] | 1.547 | 0.37 | 0.4 | 0.2415 |
MP | CsLiSO4 | data_[Cs4Li4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4987]
_cell_length_b [9.1601]
_cell_length_c [10.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsLiSO4]
_chemical_formula_sum '[Cs4 Li4 S4 O16]'
_cell_volume [478.0547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0420 0.0005 0.2845 1
Li Li1 4 0.3396 0.6747 0.5859 1
S S2 4 0.3290 0.1999 0.0828 1
O O3 4 0.0403 0.2458 0.9731 1
O O4 4 0.3452 0.0382 0.0944 1
O O5 4 0.3939 0.2358 0.7209 1
O O6 4 0.4650 0.7454 0.9580 1
] | 5.378 | 0.0 | 0.6914 | 0.0 |
MP | K2H6Pt | data_[K8H24Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2166]
_cell_length_b [8.2166]
_cell_length_c [8.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2H6Pt]
_chemical_formula_sum '[K8 H24 Pt4]'
_cell_volume [554.7294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.0000 0.2017 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
] | 3.998 | 0.0 | 0.6176 | 0.0 |
MP | Mg2SiSe4 | data_[Mg8Si4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5079]
_cell_length_b [7.9262]
_cell_length_c [6.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2SiSe4]
_chemical_formula_sum '[Mg8 Si4 Se16]'
_cell_volume [673.9527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2320 0.2500 0.5047 1
Si Si2 4 0.0889 0.7500 0.5927 1
Se Se3 8 0.1675 0.5222 0.7481 1
Se Se4 4 0.0673 0.2500 0.2564 1
Se Se5 4 0.0927 0.7500 0.2313 1
] | 2.131 | 0.0 | 0.4693 | 0.0 |
MP | LiBi(WO4)2 | data_[Li2Bi2W4O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1528]
_cell_length_b [5.9970]
_cell_length_c [11.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiBi(WO4)2]
_chemical_formula_sum '[Li2 Bi2 W4 O16]'
_cell_volume [316.3805]
_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 0.2768 0.7500 1
Bi Bi1 2 0.5000 0.3363 0.2500 1
W W2 4 0.2641 0.1672 0.5109 1
O O3 4 0.1496 0.1082 0.0943 1
O O4 4 0.2326 0.3533 0.6354 1
O O5 4 0.2683 0.3726 0.3900 1
O O6 4 0.3441 0.0920 0.8948 1
] | 2.472 | 0.004 | 0.503 | 0.0073 |
MP | NaScP2O7 | data_[Na4Sc4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9678]
_cell_length_b [5.3628]
_cell_length_c [13.5663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaScP2O7]
_chemical_formula_sum '[Na4 Sc4 P8 O28]'
_cell_volume [587.3582]
_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 0.4507 0.2310 0.8102 1
Sc Sc1 4 0.2601 0.2384 0.0275 1
P P2 4 0.1683 0.7459 0.6470 1
P P3 4 0.3189 0.7238 0.8835 1
O O4 4 0.0114 0.2458 0.4364 1
O O5 4 0.1654 0.7189 0.2652 1
O O6 4 0.2547 0.0048 0.1531 1
O O7 4 0.2722 0.5380 0.1348 1
O O8 4 0.2978 0.5947 0.4622 1
O O9 4 0.3090 0.0502 0.4123 1
O O10 4 0.4760 0.7272 0.3673 1
] | 4.791 | 0.0 | 0.6625 | 0.0 |
MP | BiH25C8(SO2)6 | data_[Bi2H50C16S12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8106]
_cell_length_b [10.4567]
_cell_length_c [13.2312]
_cell_angle_alpha [110.0840]
_cell_angle_beta [94.0656]
_cell_angle_gamma [102.2095]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiH25C8(SO2)6]
_chemical_formula_sum '[Bi2 H50 C16 S12 O24]'
_cell_volume [1230.6390]
_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
[
Bi Bi0 2 0.1182 0.1169 0.4043 1
H H1 2 0.0168 0.6008 0.8555 1
H H2 2 0.0379 0.4607 0.6072 1
H H3 2 0.0501 0.7103 0.2184 1
H H4 2 0.0603 0.4054 0.9098 1
H H5 2 0.1101 0.7009 0.0899 1
H H6 2 0.1236 0.3166 0.1567 1
H H7 2 0.1312 0.4900 0.2549 1
H H8 2 0.1675 0.1975 0.7210 1
H H9 2 0.1807 0.5944 0.5964 1
H H10 2 0.1865 0.5496 0.7170 1
H H11 2 0.1979 0.0233 0.0683 1
H H12 2 0.2697 0.3164 0.8522 1
H H13 2 0.2736 0.1348 0.8025 1
H H14 2 0.3494 0.5230 0.3451 1
H H15 2 0.3497 0.1721 0.1000 1
H H16 2 0.3649 0.9938 0.0333 1
H H17 2 0.3955 0.7609 0.3217 1
H H18 2 0.4037 0.4978 0.0619 1
H H19 2 0.4102 0.8843 0.6834 1
H H20 2 0.4173 0.9534 0.8285 1
H H21 2 0.4374 0.7770 0.7615 1
H H22 2 0.4403 0.1066 0.6258 1
H H23 2 0.4466 0.2732 0.7327 1
H H24 2 0.4721 0.4684 0.4165 1
H H25 2 0.4895 0.5056 0.7077 1
C C26 2 0.0187 0.6948 0.1329 1
C C27 2 0.0625 0.3879 0.2014 1
C C28 2 0.1181 0.5590 0.6518 1
C C29 2 0.2088 0.2086 0.8037 1
C C30 2 0.3126 0.0618 0.0919 1
C C31 2 0.4572 0.8841 0.7611 1
C C32 2 0.4616 0.5302 0.3656 1
C C33 2 0.4895 0.2198 0.6603 1
S S34 2 0.0318 0.6935 0.7162 1
S S35 2 0.0637 0.1692 0.8716 1
S S36 2 0.1571 0.8527 0.4764 1
S S37 2 0.3556 0.0450 0.2205 1
S S38 2 0.3857 0.6457 0.9824 1
S S39 2 0.4548 0.2879 0.5563 1
O O40 2 0.0039 0.8416 0.4334 1
O O41 2 0.0349 0.9705 0.2061 1
O O42 2 0.0854 0.3196 0.3747 1
O O43 2 0.1700 0.9007 0.5971 1
O O44 2 0.1951 0.7192 0.4271 1
O O45 2 0.2475 0.9652 0.4438 1
O O46 2 0.2571 0.6600 0.9292 1
O O47 2 0.2949 0.2835 0.5459 1
O O48 2 0.3065 0.1630 0.3061 1
O O49 2 0.3257 0.5389 0.0423 1
O O50 2 0.4708 0.5722 0.9037 1
O O51 2 0.4713 0.7762 0.0660 1
] | 3.923 | 0.271 | 0.613 | 0.1943 |
MP | Na3Ti2(PO4)3 | data_[Na18Ti12P18O72]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8998]
_cell_length_b [8.8998]
_cell_length_c [22.7139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3Ti2(PO4)3]
_chemical_formula_sum '[Na18 Ti12 P18 O72]'
_cell_volume [1558.0430]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0239 0.6376 0.7245 1
Ti Ti1 6 0.0000 0.0000 0.1477 1
Ti Ti2 6 0.0000 0.0000 0.3503 1
P P3 18 0.0005 0.2864 0.7512 1
O O4 18 0.0011 0.8131 0.9091 1
O O5 18 0.0211 0.8178 0.1923 1
O O6 18 0.0585 0.2184 0.4013 1
O O7 18 0.0646 0.2163 0.6992 1
] | 0.007 | 0.057 | 0.0079 | 0.0602 |
MP | VO | data_[V3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1971]
_cell_length_b [3.1971]
_cell_length_c [7.1809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [VO]
_chemical_formula_sum '[V3 O3]'
_cell_volume [63.5639]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.0000 1
O O1 3 -0.0000 -0.0000 0.5000 1
] | 0.783 | 0.022 | 0.2724 | 0.0285 |
MP | Li2AlCoO4 | data_[Li8Al4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.8750]
_cell_length_b [6.3105]
_cell_length_c [5.0114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li8 Al4 Co4 O16]'
_cell_volume [343.9155]
_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 0.0823 0.2463 0.7557 1
Li Li1 4 0.1644 0.9960 0.2577 1
Al Al2 4 0.0872 0.7423 0.7609 1
Co Co3 4 0.1672 0.4895 0.2591 1
O O4 4 0.0696 0.2572 0.1582 1
O O5 4 0.0911 0.7312 0.1163 1
O O6 4 0.1634 0.5135 0.6344 1
O O7 4 0.1666 0.9768 0.6607 1
] | 1.639 | 0.084 | 0.4121 | 0.0813 |
MP | Sm7BP2O17 | data_[Sm28B4P8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
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 [6.8248]
_cell_length_b [17.6225]
_cell_length_c [13.2948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm7BP2O17]
_chemical_formula_sum '[Sm28 B4 P8 O68]'
_cell_volume [1466.7662]
_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 0.1864 0.1535 0.9260 1
Sm Sm1 4 0.1982 0.0188 0.7112 1
Sm Sm2 4 0.2043 0.2243 0.6799 1
Sm Sm3 4 0.2214 0.1349 0.4319 1
Sm Sm4 4 0.2820 0.7254 0.0947 1
Sm Sm5 4 0.2825 0.5544 0.5069 1
Sm Sm6 4 0.3105 0.6056 0.8017 1
B B7 4 0.2509 0.5677 0.9993 1
P P8 4 0.2200 0.0626 0.1827 1
P P9 4 0.2843 0.6986 0.3355 1
O O10 4 0.0209 0.0310 0.1969 1
O O11 4 0.0446 0.1323 0.7400 1
O O12 4 0.0968 0.2348 0.4928 1
O O13 4 0.1201 0.6724 0.2226 1
O O14 4 0.1492 0.0646 0.0552 1
O O15 4 0.1592 0.5791 0.0733 1
O O16 4 0.1670 0.7352 0.4020 1
O O17 4 0.1971 0.5126 0.9176 1
O O18 4 0.2036 0.6436 0.6187 1
O O19 4 0.2859 0.1398 0.2379 1
O O20 4 0.3169 0.1092 0.6245 1
O O21 4 0.3672 0.0428 0.9022 1
O O22 4 0.3711 0.2425 0.8746 1
O O23 4 0.4018 0.6229 0.9991 1
O O24 4 0.4068 0.0044 0.2289 1
O O25 4 0.4252 0.6338 0.4054 1
O O26 4 0.4253 0.7415 0.8075 1
] | 4.948 | 0.022 | 0.6705 | 0.0285 |
MP | Li2P2WO8 | data_[Li4P4W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1249]
_cell_length_b [8.0951]
_cell_length_c [9.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2P2WO8]
_chemical_formula_sum '[Li4 P4 W2 O16]'
_cell_volume [321.6464]
_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 0.4898 0.1303 0.5884 1
P P1 4 0.1696 0.1938 0.2027 1
W W2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1918 0.6937 0.3859 1
O O4 4 0.2361 0.1578 0.0581 1
O O5 4 0.2981 0.1258 0.7657 1
O O6 4 0.3119 0.0724 0.3486 1
] | 3.078 | 0.006 | 0.5543 | 0.0101 |
MP | Cs2CdP2O7 | data_[Cs8Cd4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9090]
_cell_length_b [5.5720]
_cell_length_c [10.2453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2CdP2O7]
_chemical_formula_sum '[Cs8 Cd4 P8 O28]'
_cell_volume [965.2761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0784 0.7500 0.6478 1
Cs Cs1 4 0.1104 0.2500 0.0239 1
Cd Cd2 4 0.1893 0.2500 0.3881 1
P P3 4 0.0886 0.7500 0.2664 1
P P4 4 0.2374 0.2500 0.7280 1
O O5 8 0.0916 0.5209 0.3500 1
O O6 8 0.2235 0.0216 0.8090 1
O O7 4 0.0234 0.7500 0.1643 1
O O8 4 0.1710 0.7500 0.1757 1
O O9 4 0.1876 0.2500 0.6032 1
] | 3.361 | 0.0 | 0.5754 | 0.0 |
MP | Nd2SeOF2 | data_[Nd12Se6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.9258]
_cell_length_b [13.9258]
_cell_length_c [3.9081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nd2SeOF2]
_chemical_formula_sum '[Nd12 Se6 O6 F12]'
_cell_volume [656.3527]
_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
[
Nd Nd0 6 0.0550 0.2897 0.2500 1
Nd Nd1 6 0.1186 0.6029 0.2500 1
Se Se2 6 0.2053 0.4872 0.7500 1
O O3 6 0.0149 0.5873 0.7500 1
F F4 6 0.0678 0.7518 0.2500 1
F F5 6 0.1020 0.2107 0.7500 1
] | 2.663 | 0.007 | 0.5202 | 0.0115 |
MP | NiSn(ClO)6 | data_[Ni1Sn1Cl6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8364]
_cell_length_b [7.2455]
_cell_length_c [7.6303]
_cell_angle_alpha [79.2167]
_cell_angle_beta [74.9773]
_cell_angle_gamma [89.4502]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiSn(ClO)6]
_chemical_formula_sum '[Ni1 Sn1 Cl6 O6]'
_cell_volume [358.2903]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.0000 0.0000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
Cl Cl2 2 0.1133 0.2819 0.7804 1
Cl Cl3 2 0.1762 0.2047 0.2904 1
Cl Cl4 2 0.3143 0.8377 0.8532 1
O O5 2 0.2270 0.0555 0.1398 1
O O6 2 0.2820 0.5995 0.3924 1
O O7 2 0.4050 0.7339 0.3541 1
] | 1.526 | 0.438 | 0.3972 | 0.2708 |
MP | K2TbF5 | data_[K8Tb4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0249]
_cell_length_b [7.3298]
_cell_length_c [6.6961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2TbF5]
_chemical_formula_sum '[K8 Tb4 F20]'
_cell_volume [541.1094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1723 0.0026 0.5282 1
Tb Tb1 4 0.0015 0.2500 0.0649 1
F F2 8 0.0790 0.5335 0.1439 1
F F3 4 0.0127 0.2500 0.3947 1
F F4 4 0.1624 0.2500 0.8667 1
F F5 4 0.1916 0.7500 0.8347 1
] | 6.793 | 0.0 | 0.7506 | 0.0 |
MP | KLi3Ca7Ti2Si12(O18F)2 | data_[K4Li12Ca28Ti8Si48O144F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1084]
_cell_length_b [9.8514]
_cell_length_c [21.0982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLi3Ca7Ti2Si12(O18F)2]
_chemical_formula_sum '[K4 Li12 Ca28 Ti8 Si48 O144 F8]'
_cell_volume [3283.8888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0709 0.2500 1
Li Li1 8 0.2463 0.3181 0.2487 1
Li Li2 4 0.0000 0.4175 0.7500 1
Ca Ca3 8 0.0728 0.6384 0.5001 1
Ca Ca4 8 0.1450 0.7169 0.0066 1
Ca Ca5 8 0.2200 0.0725 0.0126 1
Ca Ca6 4 0.0000 0.0000 0.0000 1
Ti Ti7 8 0.1655 0.5703 0.2484 1
Si Si8 8 0.0087 0.3797 0.1393 1
Si Si9 8 0.0689 0.1765 0.6397 1
Si Si10 8 0.1143 0.2347 0.8607 1
Si Si11 8 0.1309 0.1352 0.1401 1
Si Si12 8 0.1741 0.3152 0.3595 1
Si Si13 8 0.2386 0.9919 0.8624 1
O O14 8 0.0149 0.1906 0.8408 1
O O15 8 0.0212 0.4194 0.4420 1
O O16 8 0.0466 0.2166 0.5597 1
O O17 8 0.0515 0.4959 0.6913 1
O O18 8 0.0728 0.3207 0.3455 1
O O19 8 0.0731 0.2488 0.1591 1
O O20 8 0.0894 0.0117 0.6482 1
O O21 8 0.1128 0.3554 0.8082 1
O O22 8 0.1209 0.1506 0.0605 1
O O23 8 0.1470 0.2604 0.6943 1
O O24 8 0.1588 0.0978 0.8453 1
O O25 8 0.1601 0.2764 0.9417 1
O O26 8 0.1926 0.1573 0.3447 1
O O27 8 0.1950 0.5933 0.8043 1
O O28 8 0.1988 0.5006 0.5565 1
O O29 8 0.2143 0.4768 0.1897 1
O O30 8 0.2264 0.8471 0.6957 1
O O31 8 0.2291 0.3531 0.4395 1
F F32 8 0.1041 0.0693 0.4635 1
] | 3.51 | 0.0 | 0.5859 | 0.0 |
MP | Ba5Er8Ni4O21 | data_[Ba10Er16Ni8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.7201]
_cell_length_b [13.7201]
_cell_length_c [5.6985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Er8Ni4O21]
_chemical_formula_sum '[Ba10 Er16 Ni8 O42]'
_cell_volume [1072.6971]
_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 8 0.0375 0.3616 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Er Er2 8 0.0885 0.8570 0.5000 1
Er Er3 8 0.1670 0.2500 0.0000 1
Ni Ni4 8 0.0408 0.7545 0.0000 1
O O5 16 0.0478 0.1784 0.2502 1
O O6 16 0.1477 0.7418 0.2462 1
O O7 8 0.0381 0.3691 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
] | 2.422 | 0.0 | 0.4983 | 0.0 |
MP | KUH3SO8 | data_[K4U4H12S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3857]
_cell_length_b [8.5887]
_cell_length_c [11.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KUH3SO8]
_chemical_formula_sum '[K4 U4 H12 S4 O32]'
_cell_volume [776.4670]
_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 0.0599 0.0105 0.2866 1
U U1 4 0.4238 0.1079 0.6934 1
H H2 4 0.1250 0.2246 0.9630 1
H H3 4 0.2938 0.2174 0.9301 1
H H4 4 0.4011 0.0894 0.1210 1
S S5 4 0.1928 0.7439 0.5473 1
O O6 4 0.0742 0.6945 0.6093 1
O O7 4 0.1198 0.7131 0.4143 1
O O8 4 0.2269 0.5837 0.0700 1
O O9 4 0.2514 0.2457 0.4937 1
O O10 4 0.2627 0.1466 0.7629 1
O O11 4 0.3617 0.6599 0.6078 1
O O12 4 0.4159 0.5747 0.8728 1
O O13 4 0.4843 0.1245 0.2014 1
] | 2.093 | 0.028 | 0.4652 | 0.0345 |
MP | Mg7(SiO7)2 | data_[Mg14Si4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.8877]
_cell_length_b [7.8877]
_cell_length_c [9.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Mg7(SiO7)2]
_chemical_formula_sum '[Mg14 Si4 O28]'
_cell_volume [528.0763]
_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 6 0.0249 0.2412 0.3876 1
Mg Mg1 6 0.0776 0.4631 0.1169 1
Mg Mg2 2 0.3333 0.6667 0.4132 1
Si Si3 2 0.0000 0.0000 0.1006 1
Si Si4 2 0.3333 0.6667 0.8298 1
O O5 6 0.0261 0.2014 0.0267 1
O O6 6 0.0854 0.4728 0.5004 1
O O7 6 0.1389 0.6762 0.7744 1
O O8 6 0.1889 0.7178 0.2558 1
O O9 2 0.0000 0.0000 0.2690 1
O O10 2 0.3333 0.6667 0.9995 1
] | 0.19 | 0.216 | 0.1042 | 0.165 |
MP | Mn3NiSn2(PO4)6 | data_[Mn9Ni3Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
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 [R3]
_cell_length_a [8.7651]
_cell_length_b [8.7651]
_cell_length_c [20.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3NiSn2(PO4)6]
_chemical_formula_sum '[Mn9 Ni3 Sn6 P18 O72]'
_cell_volume [1380.7418]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1495 1
Mn Mn1 3 0.0000 0.0000 0.3492 1
Mn Mn2 3 0.0000 0.0000 0.6506 1
Ni Ni3 3 0.0000 0.0000 0.8523 1
Sn Sn4 3 0.0000 0.0000 0.4994 1
Sn Sn5 3 0.0000 0.0000 0.9989 1
P P6 9 0.0008 0.2980 0.7511 1
P P7 9 0.0322 0.6672 0.9165 1
O O8 9 0.0041 0.8307 0.9264 1
O O9 9 0.0056 0.1758 0.4277 1
O O10 9 0.0125 0.7969 0.3111 1
O O11 9 0.0127 0.2099 0.8111 1
O O12 9 0.1295 0.4539 0.3550 1
O O13 9 0.1303 0.6748 0.8554 1
O O14 9 0.1639 0.6702 0.2393 1
O O15 9 0.1647 0.4921 0.7397 1
] | 0.011 | 0.098 | 0.0114 | 0.0914 |
MP | Na2Ca2(SiO3)3 | data_[Na12Ca12Si18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.6266]
_cell_length_b [10.6266]
_cell_length_c [13.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na2Ca2(SiO3)3]
_chemical_formula_sum '[Na12 Ca12 Si18 O54]'
_cell_volume [1313.3343]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0221 0.5111 0.9965 1
Na Na1 3 0.0000 0.0000 0.7546 1
Ca Ca2 9 0.1817 0.3634 0.8300 1
Ca Ca3 3 0.0000 0.0000 0.9978 1
Si Si4 9 0.0267 0.5133 0.2327 1
Si Si5 9 0.1819 0.3638 0.1022 1
O O6 18 0.0825 0.4157 0.1676 1
O O7 9 0.0936 0.5468 0.3434 1
O O8 9 0.0945 0.1890 0.1151 1
O O9 9 0.1870 0.0935 0.8854 1
O O10 9 0.2147 0.4294 0.9920 1
] | 4.21 | 0.045 | 0.6304 | 0.0501 |
MP | V2Se2O9 | data_[V8Se8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [8.1817]
_cell_length_b [10.5271]
_cell_length_c [10.7236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Se2O9]
_chemical_formula_sum '[V8 Se8 O36]'
_cell_volume [746.0475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1275 0.0318 0.7824 1
V V1 4 0.4813 0.1042 0.2079 1
Se Se2 4 0.1878 0.6546 0.6284 1
Se Se3 4 0.2510 0.1631 0.3620 1
O O4 4 0.0076 0.6389 0.2361 1
O O5 4 0.0530 0.0882 0.6178 1
O O6 4 0.1323 0.5728 0.7371 1
O O7 4 0.2530 0.1782 0.9182 1
O O8 4 0.2621 0.1861 0.2073 1
O O9 4 0.2826 0.5298 0.5791 1
O O10 4 0.3613 0.5440 0.3490 1
O O11 4 0.3971 0.5516 0.1178 1
O O12 4 0.4147 0.7260 0.7756 1
] | 2.21 | 0.007 | 0.4774 | 0.0115 |
MP | SbSBr | data_[Sb4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6775]
_cell_length_b [3.9946]
_cell_length_c [10.3856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbSBr]
_chemical_formula_sum '[Sb4 S4 Br4]'
_cell_volume [359.9960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1047 0.2500 0.1315 1
S S1 4 0.1607 0.7500 0.9626 1
Br Br2 4 0.0251 0.2500 0.6910 1
] | 1.777 | 0.0 | 0.4294 | 0.0 |
MP | K3Na(SeO4)2 | data_[K3Na1Se2O8]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9816]
_cell_length_b [5.9816]
_cell_length_c [7.6685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Na(SeO4)2]
_chemical_formula_sum '[K3 Na1 Se2 O8]'
_cell_volume [237.6118]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.8295 1
K K1 1 0.0000 0.0000 0.5000 1
Na Na2 1 0.0000 0.0000 0.0000 1
Se Se3 2 0.3333 0.6667 0.2746 1
O O4 6 0.1816 0.3633 0.1962 1
O O5 2 0.3333 0.6667 0.4904 1
] | 3.542 | 0.003 | 0.5881 | 0.0058 |
MP | CsNiF3 | data_[Cs9Ni9F27]
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 [R-3m]
_cell_length_a [6.2270]
_cell_length_b [6.2270]
_cell_length_c [22.6089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsNiF3]
_chemical_formula_sum '[Cs9 Ni9 F27]'
_cell_volume [759.2311]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.2146 1
Cs Cs1 3 0.0000 0.0000 0.0000 1
Ni Ni2 6 0.0000 0.0000 0.3795 1
Ni Ni3 3 -0.0000 -0.0000 0.5000 1
F F4 18 0.0498 0.5249 0.2260 1
F F5 9 0.0000 0.5000 0.0000 1
] | 5.195 | 0.007 | 0.6827 | 0.0115 |
MP | FeP2O7 | data_[Fe2P4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9899]
_cell_length_b [8.2106]
_cell_length_c [7.0382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeP2O7]
_chemical_formula_sum '[Fe2 P4 O14]'
_cell_volume [275.8467]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2126 0.0101 0.2264 1
P P1 2 0.2388 0.2775 0.6009 1
P P2 2 0.3867 0.6878 0.0128 1
O O3 2 0.0129 0.8357 0.3358 1
O O4 2 0.1448 0.1799 0.4102 1
O O5 2 0.1581 0.5580 0.9729 1
O O6 2 0.2693 0.8592 0.0141 1
O O7 2 0.4126 0.1498 0.7665 1
O O8 2 0.4316 0.4199 0.5875 1
O O9 2 0.4372 0.1770 0.1319 1
] | 0.031 | 0.178 | 0.0259 | 0.1432 |
MP | Os2C3 | data_[Os16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.0798]
_cell_length_b [7.6254]
_cell_length_c [5.1211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Os2C3]
_chemical_formula_sum '[Os16 C24]'
_cell_volume [393.6209]
_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
[
Os Os0 8 0.2335 0.3139 0.7488 1
Os Os1 4 0.0000 0.0754 0.2500 1
Os Os2 4 0.0000 0.4829 0.7500 1
C C3 8 0.0752 0.2990 0.0398 1
C C4 8 0.1179 0.1190 0.5848 1
C C5 8 0.1882 0.4287 0.3872 1
] | 0.077 | 1.172 | 0.0527 | 0.4969 |
MP | BaMn4O8 | data_[Ba6Mn24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9528]
_cell_length_b [12.9634]
_cell_length_c [12.9734]
_cell_angle_alpha [89.2025]
_cell_angle_beta [83.1715]
_cell_angle_gamma [83.5013]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaMn4O8]
_chemical_formula_sum '[Ba6 Mn24 O48]'
_cell_volume [987.6430]
_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
[
Ba Ba0 2 0.1703 0.8552 0.5163 1
Ba Ba1 2 0.4038 0.4837 0.8549 1
Ba Ba2 1 0.0000 0.0000 0.0000 1
Ba Ba3 1 0.5000 0.0000 0.0000 1
Mn Mn4 2 0.0007 0.3697 0.6268 1
Mn Mn5 2 0.0665 0.0225 0.7192 1
Mn Mn6 2 0.0753 0.7162 0.9809 1
Mn Mn7 2 0.1418 0.2185 0.2123 1
Mn Mn8 2 0.1840 0.6224 0.6353 1
Mn Mn9 2 0.2497 0.7880 0.2150 1
Mn Mn10 2 0.2520 0.2119 0.7808 1
Mn Mn11 2 0.3130 0.3729 0.3695 1
Mn Mn12 2 0.3566 0.7844 0.7884 1
Mn Mn13 2 0.4249 0.2807 0.0225 1
Mn Mn14 2 0.4357 0.9809 0.2837 1
Mn Mn15 2 0.4982 0.6351 0.3776 1
O O16 2 0.0212 0.1743 0.6878 1
O O17 2 0.0309 0.7673 0.1203 1
O O18 2 0.0471 0.4705 0.3558 1
O O19 2 0.0894 0.2720 0.3509 1
O O20 2 0.0962 0.8798 0.7629 1
O O21 2 0.1346 0.6867 0.8260 1
O O22 2 0.1496 0.0052 0.3723 1
O O23 2 0.1620 0.3720 0.9997 1
O O24 2 0.1887 0.1815 0.0597 1
O O25 2 0.2182 0.6490 0.4724 1
O O26 2 0.2212 0.9416 0.1801 1
O O27 2 0.2327 0.3506 0.7275 1
O O28 2 0.2745 0.6493 0.2717 1
O O29 2 0.2760 0.3567 0.5296 1
O O30 2 0.2818 0.0597 0.8175 1
O O31 2 0.3082 0.8190 0.9414 1
O O32 2 0.3400 0.0010 0.6271 1
O O33 2 0.3467 0.6269 0.0048 1
O O34 2 0.3920 0.3124 0.1747 1
O O35 2 0.4029 0.7280 0.6495 1
O O36 2 0.4176 0.1201 0.2328 1
O O37 2 0.4516 0.8262 0.3129 1
O O38 2 0.4576 0.5279 0.6484 1
O O39 2 0.4731 0.2369 0.8797 1
] | 0.4 | 0.029 | 0.1766 | 0.0354 |
MP | Ca8Mn7CrO20 | data_[Ca32Mn28Cr4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9731]
_cell_length_b [11.1500]
_cell_length_c [15.3653]
_cell_angle_alpha [89.8426]
_cell_angle_beta [89.6084]
_cell_angle_gamma [88.1340]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Mn7CrO20]
_chemical_formula_sum '[Ca32 Mn28 Cr4 O80]'
_cell_volume [1878.8923]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0007 0.0099 0.1130 1
Ca Ca1 1 0.0397 0.0061 0.3849 1
Ca Ca2 1 0.0402 0.5039 0.8822 1
Ca Ca3 1 0.0404 0.5089 0.3864 1
Ca Ca4 1 0.0420 0.0084 0.8809 1
Ca Ca5 1 0.2176 0.7546 0.6237 1
Ca Ca6 1 0.2181 0.2523 0.6248 1
Ca Ca7 1 0.2193 0.7538 0.1221 1
Ca Ca8 1 0.2197 0.2540 0.1175 1
Ca Ca9 1 0.2468 0.2564 0.8737 1
Ca Ca10 1 0.2478 0.7555 0.8737 1
Ca Ca11 1 0.2486 0.7567 0.3739 1
Ca Ca12 1 0.2503 0.2547 0.3768 1
Ca Ca13 1 0.4535 0.9844 0.1281 1
Ca Ca14 1 0.4566 0.4815 0.1289 1
Ca Ca15 1 0.4572 0.9803 0.6289 1
Ca Ca16 1 0.4579 0.4806 0.6290 1
Ca Ca17 1 0.4801 0.9867 0.8738 1
Ca Ca18 1 0.4810 0.4871 0.8756 1
Ca Ca19 1 0.4830 0.9922 0.3737 1
Ca Ca20 1 0.4849 0.4892 0.3730 1
Ca Ca21 1 0.7652 0.7672 0.3956 1
Ca Ca22 1 0.7654 0.7711 0.8937 1
Ca Ca23 1 0.7665 0.2709 0.8926 1
Ca Ca24 1 0.7675 0.2709 0.3963 1
Ca Ca25 1 0.7736 0.2458 0.6197 1
Ca Ca26 1 0.7737 0.7481 0.6203 1
Ca Ca27 1 0.7742 0.2451 0.1203 1
Ca Ca28 1 0.7771 0.7408 0.1182 1
Ca Ca29 1 0.9928 0.5079 0.6124 1
Ca Ca30 1 0.9964 0.0097 0.6113 1
Ca Ca31 1 0.9997 0.5138 0.1072 1
Mn Mn32 1 0.0034 0.2622 0.7531 1
Mn Mn33 1 0.0036 0.7612 0.7534 1
Mn Mn34 1 0.0042 0.7633 0.2541 1
Mn Mn35 1 0.0049 0.7585 0.9952 1
Mn Mn36 1 0.0056 0.7560 0.4967 1
Mn Mn37 1 0.0069 0.2577 0.4967 1
Mn Mn38 1 0.2425 0.0040 0.2483 1
Mn Mn39 1 0.2433 0.5030 0.7468 1
Mn Mn40 1 0.2434 0.0019 0.7467 1
Mn Mn41 1 0.2437 0.5032 0.2489 1
Mn Mn42 1 0.2541 0.4994 0.0024 1
Mn Mn43 1 0.2542 0.9987 0.0019 1
Mn Mn44 1 0.2562 0.9980 0.5024 1
Mn Mn45 1 0.2563 0.4980 0.5029 1
Mn Mn46 1 0.4875 0.2497 0.2471 1
Mn Mn47 1 0.4890 0.2480 0.7471 1
Mn Mn48 1 0.4894 0.7474 0.7470 1
Mn Mn49 1 0.4952 0.7353 0.4913 1
Mn Mn50 1 0.4953 0.7353 0.9912 1
Mn Mn51 1 0.4953 0.2366 0.4922 1
Mn Mn52 1 0.4959 0.7542 0.2481 1
Mn Mn53 1 0.4976 0.2341 0.9912 1
Mn Mn54 1 0.7243 0.4602 0.7443 1
Mn Mn55 1 0.7253 0.9610 0.7450 1
Mn Mn56 1 0.7299 0.4557 0.2451 1
Mn Mn57 1 0.7535 0.5213 0.5025 1
Mn Mn58 1 0.7558 0.0219 0.5001 1
Mn Mn59 1 0.7566 0.5184 0.0009 1
Cr Cr60 1 0.0033 0.2559 0.9978 1
Cr Cr61 1 0.0071 0.2708 0.2530 1
Cr Cr62 1 0.7305 0.9529 0.2409 1
Cr Cr63 1 0.7607 0.0217 0.9992 1
O O64 1 0.0000 0.2195 0.1279 1
O O65 1 0.0028 0.7997 0.3754 1
O O66 1 0.0032 0.2986 0.8741 1
O O67 1 0.0054 0.8016 0.8759 1
O O68 1 0.0070 0.3069 0.3777 1
O O69 1 0.0748 0.4123 0.2318 1
O O70 1 0.0919 0.9190 0.7331 1
O O71 1 0.0920 0.9198 0.2358 1
O O72 1 0.0933 0.4191 0.7331 1
O O73 1 0.1129 0.8932 0.5168 1
O O74 1 0.1130 0.8953 0.0167 1
O O75 1 0.1141 0.3953 0.0156 1
O O76 1 0.1146 0.3949 0.5196 1
O O77 1 0.1311 0.1533 0.2762 1
O O78 1 0.1397 0.6486 0.2750 1
O O79 1 0.1437 0.6508 0.7731 1
O O80 1 0.1446 0.1509 0.7717 1
O O81 1 0.1454 0.6484 0.9822 1
O O82 1 0.1509 0.1441 0.9798 1
O O83 1 0.1530 0.1402 0.4820 1
O O84 1 0.1538 0.6407 0.4812 1
O O85 1 0.2450 0.0415 0.1259 1
O O86 1 0.2455 0.5417 0.1257 1
O O87 1 0.2495 0.0405 0.6244 1
O O88 1 0.2512 0.5439 0.6251 1
O O89 1 0.2575 0.4665 0.8745 1
O O90 1 0.2576 0.9653 0.8736 1
O O91 1 0.2596 0.9661 0.3765 1
O O92 1 0.2599 0.4638 0.3776 1
O O93 1 0.3366 0.3537 0.2271 1
O O94 1 0.3407 0.8531 0.7275 1
O O95 1 0.3410 0.3550 0.7276 1
O O96 1 0.3429 0.8546 0.2280 1
O O97 1 0.3679 0.3461 0.5264 1
O O98 1 0.3685 0.8502 0.0243 1
O O99 1 0.3688 0.8452 0.5253 1
O O100 1 0.3727 0.3456 0.0240 1
O O101 1 0.4046 0.5882 0.9956 1
O O102 1 0.4070 0.0865 0.9956 1
O O103 1 0.4082 0.0935 0.2557 1
O O104 1 0.4095 0.0858 0.4959 1
O O105 1 0.4105 0.5850 0.4952 1
O O106 1 0.4130 0.0909 0.7549 1
O O107 1 0.4143 0.5913 0.7559 1
O O108 1 0.4275 0.5962 0.2539 1
O O109 1 0.5203 0.2832 0.3734 1
O O110 1 0.5250 0.7804 0.8718 1
O O111 1 0.5254 0.2821 0.8729 1
O O112 1 0.5306 0.7895 0.3751 1
O O113 1 0.5998 0.8488 0.6829 1
O O114 1 0.6003 0.3482 0.6807 1
O O115 1 0.6024 0.3493 0.1827 1
O O116 1 0.6081 0.8612 0.1805 1
O O117 1 0.6522 0.6694 0.5084 1
O O118 1 0.6528 0.6646 0.0097 1
O O119 1 0.6531 0.1687 0.5054 1
O O120 1 0.6544 0.1677 0.0104 1
O O121 1 0.6991 0.9853 0.8787 1
O O122 1 0.7011 0.4850 0.8786 1
O O123 1 0.7031 0.4871 0.3766 1
O O124 1 0.7071 0.9944 0.3636 1
O O125 1 0.7755 0.5416 0.6332 1
O O126 1 0.7763 0.0385 0.6319 1
O O127 1 0.7804 0.0361 0.1384 1
O O128 1 0.7832 0.5348 0.1334 1
O O129 1 0.8290 0.8095 0.2543 1
O O130 1 0.8350 0.3099 0.7524 1
O O131 1 0.8355 0.8091 0.7542 1
O O132 1 0.8393 0.2937 0.2563 1
O O133 1 0.8444 0.8734 0.5090 1
O O134 1 0.8457 0.3746 0.5129 1
O O135 1 0.8493 0.3680 0.0107 1
O O136 1 0.8494 0.8669 0.0126 1
O O137 1 0.8985 0.1149 0.9706 1
O O138 1 0.9014 0.6238 0.4731 1
O O139 1 0.9023 0.6233 0.9733 1
O O140 1 0.9026 0.1246 0.4715 1
O O141 1 0.9987 0.7197 0.6278 1
O O142 1 0.9992 0.2200 0.6272 1
O O143 1 0.9998 0.7234 0.1285 1
] | 0.251 | 0.124 | 0.1275 | 0.1093 |
MP | Li4Mn3(SnO5)2 | data_[Li8Mn6Sn4O20]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6437]
_cell_length_b [8.2523]
_cell_length_c [8.3539]
_cell_angle_alpha [84.7465]
_cell_angle_beta [88.2679]
_cell_angle_gamma [66.7129]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3(SnO5)2]
_chemical_formula_sum '[Li8 Mn6 Sn4 O20]'
_cell_volume [418.9201]
_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 0.1016 0.2184 0.6899 1
Li Li1 2 0.1919 0.3964 0.3961 1
Li Li2 2 0.2566 0.5199 0.7608 1
Li Li3 2 0.3070 0.6125 0.0882 1
Mn Mn4 2 0.0339 0.1026 0.3409 1
Mn Mn5 2 0.4581 0.8958 0.1556 1
Mn Mn6 1 0.0000 0.0000 0.0000 1
Mn Mn7 1 0.5000 0.0000 0.5000 1
Sn Sn8 2 0.1584 0.3061 0.0469 1
Sn Sn9 2 0.3538 0.6954 0.4591 1
O O10 2 0.0355 0.5390 0.1596 1
O O11 2 0.0673 0.6757 0.5404 1
O O12 2 0.1026 0.7621 0.8906 1
O O13 2 0.1864 0.8559 0.2398 1
O O14 2 0.2194 0.9419 0.5650 1
O O15 2 0.2761 0.0709 0.9253 1
O O16 2 0.3067 0.1333 0.2600 1
O O17 2 0.3872 0.2321 0.6067 1
O O18 2 0.4261 0.3328 0.9406 1
O O19 2 0.4631 0.4664 0.3440 1
] | 0.457 | 0.06 | 0.1932 | 0.0626 |
MP | Ba7Pb17O24 | data_[Ba7Pb17O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.9343]
_cell_length_b [19.0890]
_cell_length_c [8.0247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba7Pb17O24]
_chemical_formula_sum '[Ba7 Pb17 O24]'
_cell_volume [1064.0003]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3356 0.3338 0.6680 1
Ba Ba1 2 0.6669 0.1691 0.3416 1
Ba Ba2 1 0.3328 0.0000 0.6347 1
Ba Ba3 1 0.3339 0.0000 0.1273 1
Ba Ba4 1 0.6664 0.5000 0.3330 1
Pb Pb5 2 0.1632 0.1702 0.8213 1
Pb Pb6 2 0.1857 0.1696 0.3527 1
Pb Pb7 2 0.3488 0.3344 0.1845 1
Pb Pb8 2 0.6512 0.1655 0.8430 1
Pb Pb9 2 0.8180 0.3335 0.1610 1
Pb Pb10 2 0.8310 0.3349 0.6508 1
Pb Pb11 1 0.1602 0.5000 0.8166 1
Pb Pb12 1 0.1828 0.5000 0.3519 1
Pb Pb13 1 0.6547 0.5000 0.8385 1
Pb Pb14 1 0.8107 0.0000 0.1464 1
Pb Pb15 1 0.8310 0.0000 0.6444 1
O O16 2 0.0012 0.4169 0.6035 1
O O17 2 0.0201 0.0815 0.6270 1
O O18 2 0.3347 0.1732 0.6710 1
O O19 2 0.3913 0.0879 0.3859 1
O O20 2 0.3976 0.4176 0.3965 1
O O21 2 0.4006 0.2530 0.4013 1
O O22 2 0.5843 0.0811 0.9966 1
O O23 2 0.6025 0.4164 0.0007 1
O O24 2 0.6047 0.2496 0.0066 1
O O25 2 0.6694 0.3342 0.3344 1
O O26 2 0.9939 0.2498 0.6038 1
O O27 1 0.3357 0.5000 0.6691 1
O O28 1 0.6899 0.0000 0.3382 1
] | 2.328 | 0.009 | 0.4892 | 0.014 |
MP | LiMnF5 | data_[Li16Mn16F80]
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 [I4_1/a]
_cell_length_a [14.1936]
_cell_length_b [14.1936]
_cell_length_c [6.7280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiMnF5]
_chemical_formula_sum '[Li16 Mn16 F80]'
_cell_volume [1355.4046]
_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
[
Li Li0 16 0.0862 0.3807 0.9221 1
Mn Mn1 16 0.0968 0.2990 0.3999 1
F F2 16 0.0130 0.2587 0.9008 1
F F3 16 0.0460 0.3817 0.5804 1
F F4 16 0.0795 0.3852 0.2043 1
F F5 16 0.1268 0.2120 0.5870 1
F F6 16 0.1520 0.2220 0.1941 1
] | 1.844 | 0.024 | 0.4374 | 0.0305 |
MP | Nb3CuO8 | data_[Nb12Cu4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6621]
_cell_length_b [5.1010]
_cell_length_c [15.5629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb3CuO8]
_chemical_formula_sum '[Nb12 Cu4 O32]'
_cell_volume [581.1619]
_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
[
Nb Nb0 4 0.0080 0.2354 0.6673 1
Nb Nb1 4 0.2514 0.7458 0.5759 1
Nb Nb2 4 0.4829 0.7404 0.8351 1
Cu Cu3 4 0.2661 0.2418 0.9222 1
O O4 4 0.0422 0.5749 0.1000 1
O O5 4 0.0835 0.0695 0.7808 1
O O6 4 0.1520 0.5996 0.4611 1
O O7 4 0.2197 0.0804 0.1547 1
O O8 4 0.2662 0.5978 0.8467 1
O O9 4 0.3516 0.0722 0.5478 1
O O10 4 0.4156 0.5850 0.2160 1
O O11 4 0.4973 0.0670 0.9007 1
] | 0.785 | 0.038 | 0.2728 | 0.0438 |
MP | PAuS4 | data_[P2Au2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4058]
_cell_length_b [7.4217]
_cell_length_c [8.6591]
_cell_angle_alpha [83.0822]
_cell_angle_beta [84.0494]
_cell_angle_gamma [78.4238]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PAuS4]
_chemical_formula_sum '[P2 Au2 S8]'
_cell_volume [399.0174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2655 0.7505 0.7546 1
Au Au1 1 0.0000 0.0000 0.0000 1
Au Au2 1 0.5000 0.5000 0.5000 1
S S3 2 0.0585 0.0007 0.7243 1
S S4 2 0.1760 0.5357 0.6641 1
S S5 2 0.2630 0.7240 0.9938 1
S S6 2 0.4380 0.2586 0.3632 1
] | 1.317 | 0.0 | 0.3673 | 0.0 |
MP | VOF3 | data_[V2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4901]
_cell_length_b [5.3131]
_cell_length_c [5.5942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V2 O2 F6]'
_cell_volume [141.6502]
_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 0.9924 0.2719 0.9378 1
O O1 2 0.9278 0.4577 0.6772 1
F F2 2 0.0770 0.0243 0.3375 1
F F3 2 0.3474 0.3354 0.1820 1
F F4 2 0.6554 0.1693 0.8654 1
] | 3.033 | 0.022 | 0.5508 | 0.0285 |
MP | Mg3P2 | data_[Mg48P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.0693]
_cell_length_b [12.0693]
_cell_length_c [12.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3P2]
_chemical_formula_sum '[Mg48 P32]'
_cell_volume [1758.1204]
_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
[
Mg Mg0 48 0.1135 0.6463 0.3797 1
P P1 24 0.0000 0.2500 0.4762 1
P P2 8 0.2500 0.2500 0.2500 1
] | 1.798 | 0.0 | 0.4319 | 0.0 |
MP | Li2VF4 | data_[Li8V4F16]
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 [P4_122]
_cell_length_a [6.1165]
_cell_length_b [6.1165]
_cell_length_c [8.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li8 V4 F16]'
_cell_volume [319.5846]
_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 0.2528 0.2528 0.3750 1
Li Li1 4 0.2787 0.5000 0.7500 1
V V2 4 0.0000 0.2647 0.0000 1
F F3 8 0.0204 0.2513 0.7520 1
F F4 8 0.2541 0.4928 0.9918 1
] | 2.89 | 0.017 | 0.5394 | 0.0232 |
MP | HoHO2 | data_[Ho2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3036]
_cell_length_b [3.6465]
_cell_length_c [6.0145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HoHO2]
_chemical_formula_sum '[Ho2 H2 O4]'
_cell_volume [88.6722]
_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 0.3372 0.2500 0.6891 1
H H1 2 0.0130 0.7500 0.9043 1
O O2 2 0.2336 0.7500 0.4512 1
O O3 2 0.2500 0.7500 0.9324 1
] | 3.949 | 0.0 | 0.6146 | 0.0 |
MP | La7Ta3(W2O15)2 | data_[La7Ta3W4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9512]
_cell_length_b [10.2376]
_cell_length_c [10.2445]
_cell_angle_alpha [115.0849]
_cell_angle_beta [103.2625]
_cell_angle_gamma [102.7169]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La7Ta3(W2O15)2]
_chemical_formula_sum '[La7 Ta3 W4 O30]'
_cell_volume [599.5583]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1229 0.5651 0.7657 1
La La1 2 0.3635 0.2401 0.8082 1
La La2 2 0.4494 0.8136 0.5671 1
La La3 1 0.0000 0.0000 0.0000 1
Ta Ta4 2 0.1477 0.7861 0.1704 1
Ta Ta5 1 0.5000 0.0000 0.0000 1
W W6 2 0.0177 0.1659 0.3772 1
W W7 2 0.3592 0.3789 0.2120 1
O O8 2 0.0091 0.9491 0.2250 1
O O9 2 0.0293 0.6534 0.5197 1
O O10 2 0.0563 0.3355 0.7923 1
O O11 2 0.0685 0.2806 0.0574 1
O O12 2 0.2116 0.9544 0.6082 1
O O13 2 0.2155 0.8620 0.8251 1
O O14 2 0.2158 0.2272 0.2815 1
O O15 2 0.2509 0.2029 0.5370 1
O O16 2 0.2640 0.6558 0.0427 1
O O17 2 0.2872 0.5390 0.3361 1
O O18 2 0.3617 0.9679 0.1409 1
O O19 2 0.3855 0.8652 0.3506 1
O O20 2 0.3926 0.1768 0.0371 1
O O21 2 0.3968 0.6117 0.6559 1
O O22 2 0.4922 0.5182 0.8656 1
] | 3.541 | 0.0 | 0.588 | 0.0 |
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